Li3Ca3(CdH6)2

Alexandria ALEX

Alex-ID: agm095911272 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3Ca3(CdH6)2

Alex-ID

agm095911272

元素数

位点数

160

空间群

P1 (#1)

晶系

triclinic

体积

1,920.09

Å³

晶胞参数 a

12.4689

晶胞参数 b

12.5460

晶胞参数 c

12.2884

α 角

90.18

β 角

89.84

γ 角

92.77

组成

元素组成（原子分数）

组成信息

化学式

Li3Ca3(CdH6)2

24.00 · 15.0%

16.00 · 10.0%

96.00 · 60.0%

能量与稳定性

凸包上方能量

0.1243

eV/atom

形成能

-0.3276

eV/atom

校正后总能量

-472.1954

原始总能量

-472.1954

电子结构

间接带隙

1.1481

直接带隙

1.2038

费米能级态密度

-0.0254

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D12_93_spg1

分解产物

CaH10 LiH CaH2 Cd

计算时间

2025-05-27 03:57:58

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095911272).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm095911272
data_agm095911272
_cell_length_a     12.46892
_cell_length_b     12.54599
_cell_length_c     12.28843
_cell_angle_alpha  90.18138
_cell_angle_beta   89.83681
_cell_angle_gamma  92.76505
_cell_volume       1920.08726
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.95267 0.81370 0.39076 1.00000
  Li2 Li 0.97746 0.21443 0.64774 1.00000
  Li3 Li 0.48074 0.30451 0.89226 1.00000
  Li4 Li 0.50056 0.73851 0.12365 1.00000
  Li5 Li 0.07536 0.18773 0.13671 1.00000
  Li6 Li 0.98162 0.73327 0.89688 1.00000
  Li7 Li 0.46045 0.71437 0.61077 1.00000
  Li8 Li 0.49879 0.21004 0.38915 1.00000
  Li9 Li 0.62569 0.97735 0.21221 1.00000
  Li10 Li 0.37298 0.99255 0.71915 1.00000
  Li11 Li 0.11140 0.43468 0.66165 1.00000
  Li12 Li 0.86674 0.47496 0.22000 1.00000
  Li13 Li 0.86793 0.02913 0.75985 1.00000
  Li14 Li 0.11411 0.01346 0.30926 1.00000
  Li15 Li 0.36681 0.52656 0.25088 1.00000
  Li16 Li 0.61263 0.52417 0.78835 1.00000
  Li17 Li 0.76438 0.60330 0.99014 1.00000
  Li18 Li 0.25032 0.38485 0.01355 1.00000
  Li19 Li 0.25371 0.11372 0.49468 1.00000
  Li20 Li 0.79909 0.89119 0.55533 1.00000
  Li21 Li 0.21568 0.87317 0.00589 1.00000
  Li22 Li 0.72659 0.11563 0.98983 1.00000
  Li23 Li 0.72716 0.36571 0.49129 1.00000
  Li24 Li 0.23294 0.61235 0.49223 1.00000
  Ca1 Ca 0.01158 0.74204 0.14460 1.00000
  Ca2 Ca 0.98297 0.24778 0.89427 1.00000
  Ca3 Ca 0.00723 0.25312 0.38151 1.00000
  Ca4 Ca 0.49647 0.22742 0.12260 1.00000
  Ca5 Ca 0.51964 0.25858 0.63656 1.00000
  Ca6 Ca 0.48991 0.74209 0.37782 1.00000
  Ca7 Ca 0.46705 0.76293 0.86147 1.00000
  Ca8 Ca 0.99754 0.71987 0.62057 1.00000
  Ca9 Ca 0.87765 0.00851 0.21238 1.00000
  Ca10 Ca 0.12916 0.98952 0.76695 1.00000
  Ca11 Ca 0.62417 0.98244 0.70956 1.00000
  Ca12 Ca 0.86886 0.47589 0.73799 1.00000
  Ca13 Ca 0.36030 0.49140 0.73981 1.00000
  Ca14 Ca 0.62385 0.49229 0.25999 1.00000
  Ca15 Ca 0.12492 0.47880 0.21679 1.00000
  Ca16 Ca 0.37132 0.97832 0.23883 1.00000
  Ca17 Ca 0.73106 0.86910 0.96842 1.00000
  Ca18 Ca 0.26214 0.13207 0.96799 1.00000
  Ca19 Ca 0.24751 0.63119 0.00764 1.00000
  Ca20 Ca 0.26984 0.85547 0.50712 1.00000
  Ca21 Ca 0.28411 0.37361 0.47179 1.00000
  Ca22 Ca 0.75860 0.62087 0.46637 1.00000
  Ca23 Ca 0.74812 0.11940 0.49357 1.00000
  Ca24 Ca 0.74558 0.35711 0.99698 1.00000
  Cd1 Cd 0.98395 0.95947 0.98624 1.00000
  Cd2 Cd 0.73968 0.24761 0.24908 1.00000
  Cd3 Cd 0.50913 0.99763 0.46635 1.00000
  Cd4 Cd 0.77099 0.72555 0.75558 1.00000
  Cd5 Cd 0.00114 0.00999 0.52228 1.00000
  Cd6 Cd 0.74214 0.76238 0.23105 1.00000
  Cd7 Cd 0.47515 0.99385 0.98190 1.00000
  Cd8 Cd 0.74495 0.24421 0.76120 1.00000
  Cd9 Cd 0.49721 0.52366 0.00616 1.00000
  Cd10 Cd 0.24866 0.74316 0.26712 1.00000
  Cd11 Cd 0.96959 0.49590 0.00180 1.00000
  Cd12 Cd 0.22692 0.74140 0.75575 1.00000
  Cd13 Cd 0.98246 0.49215 0.47362 1.00000
  Cd14 Cd 0.26811 0.22862 0.26028 1.00000
  Cd15 Cd 0.50807 0.50041 0.51706 1.00000
  Cd16 Cd 0.23346 0.25653 0.73351 1.00000
  H1 H 0.00836 0.89582 0.26857 1.00000
  H2 H 0.00284 0.05711 0.66439 1.00000
  H3 H 0.91240 0.19330 0.52323 1.00000
  H4 H 0.66585 0.21629 0.08779 1.00000
  H5 H 0.48133 0.94290 0.82461 1.00000
  H6 H 0.51778 0.04960 0.14105 1.00000
  H7 H 0.69484 0.73487 0.09371 1.00000
  H8 H 0.85678 0.76895 0.50265 1.00000
  H9 H 0.00884 0.12091 0.26472 1.00000
  H10 H 0.98152 0.04720 0.85582 1.00000
  H11 H 0.78875 0.72319 0.90436 1.00000
  H12 H 0.46561 0.85433 0.53732 1.00000
  H13 H 0.48293 0.06579 0.63923 1.00000
  H14 H 0.40824 0.15556 0.26660 1.00000
  H15 H 0.80597 0.27678 0.39383 1.00000
  H16 H 0.83733 0.20962 0.98525 1.00000
  H17 H 0.73600 0.99950 0.09182 1.00000
  H18 H 0.33559 0.97762 0.04694 1.00000
  H19 H 0.35383 0.81599 0.70078 1.00000
  H20 H 0.23648 0.60623 0.81086 1.00000
  H21 H 0.13005 0.49309 0.02349 1.00000
  H22 H 0.73626 0.50221 0.11111 1.00000
  H23 H 0.87610 0.72436 0.27549 1.00000
  H24 H 0.51394 0.85313 0.22769 1.00000
  H25 H 0.72871 0.01422 0.86087 1.00000
  H26 H 0.14192 0.98545 0.95434 1.00000
  H27 H 0.16874 0.73722 0.39369 1.00000
  H28 H 0.37928 0.68022 0.23535 1.00000
  H29 H 0.28232 0.49463 0.12837 1.00000
  H30 H 0.73764 0.49816 0.87011 1.00000
  H31 H 0.64014 0.81588 0.79174 1.00000
  H32 H 0.09087 0.80596 0.76949 1.00000
  H33 H 0.92298 0.65181 0.00880 1.00000
  H34 H 0.84320 0.34418 0.84757 1.00000
  H35 H 0.35278 0.35680 0.27526 1.00000
  H36 H 0.21593 0.11803 0.16392 1.00000
  H37 H 0.09339 0.09605 0.44605 1.00000
  H38 H 0.05564 0.87032 0.52228 1.00000
  H39 H 0.73799 0.90016 0.28239 1.00000
  H40 H 0.65201 0.67554 0.32014 1.00000
  H41 H 0.11365 0.74574 0.99484 1.00000
  H42 H 0.98014 0.08607 0.07297 1.00000
  H43 H 0.87458 0.98279 0.43805 1.00000
  H44 H 0.78341 0.52027 0.32522 1.00000
  H45 H 0.08499 0.38286 0.50425 1.00000
  H46 H 0.97913 0.63821 0.44752 1.00000
  H47 H 0.15983 0.65092 0.17252 1.00000
  H48 H 0.22192 0.85952 0.17128 1.00000
  H49 H 0.51133 0.40377 0.77672 1.00000
  H50 H 0.50391 0.56600 0.15214 1.00000
  H51 H 0.41273 0.69608 0.01540 1.00000
  H52 H 0.17669 0.71855 0.59726 1.00000
  H53 H 0.98015 0.42632 0.32877 1.00000
  H54 H 0.01964 0.54281 0.64063 1.00000
  H55 H 0.19926 0.24569 0.59134 1.00000
  H56 H 0.35777 0.28090 0.01827 1.00000
  H57 H 0.47431 0.63467 0.73681 1.00000
  H58 H 0.47867 0.54814 0.35627 1.00000
  H59 H 0.20269 0.22603 0.39869 1.00000
  H60 H 0.13688 0.25458 0.00784 1.00000
  H61 H 0.98050 0.55763 0.16731 1.00000
  H62 H 0.93037 0.64876 0.77374 1.00000
  H63 H 0.29099 0.79145 0.90529 1.00000
  H64 H 0.35901 0.69693 0.50078 1.00000
  H65 H 0.24407 0.49437 0.59718 1.00000
  H66 H 0.84291 0.47103 0.53811 1.00000
  H67 H 0.84068 0.32807 0.17072 1.00000
  H68 H 0.73983 0.10151 0.28757 1.00000
  H69 H 0.65888 0.94976 0.52717 1.00000
  H70 H 0.24846 0.99981 0.61739 1.00000
  H71 H 0.37703 0.24821 0.77112 1.00000
  H72 H 0.00031 0.34238 0.72459 1.00000
  H73 H 0.23785 0.51238 0.36329 1.00000
  H74 H 0.64785 0.47617 0.44401 1.00000
  H75 H 0.63719 0.24370 0.87013 1.00000
  H76 H 0.87712 0.17388 0.75294 1.00000
  H77 H 0.78860 0.01339 0.63830 1.00000
  H78 H 0.25029 0.00082 0.37901 1.00000
  H79 H 0.11550 0.30226 0.22773 1.00000
  H80 H 0.59446 0.30248 0.26946 1.00000
  H81 H 0.39595 0.23615 0.49748 1.00000
  H82 H 0.35728 0.84702 0.35384 1.00000
  H83 H 0.85928 0.83545 0.69743 1.00000
  H84 H 0.73378 0.60824 0.67018 1.00000
  H85 H 0.58028 0.61684 0.91921 1.00000
  H86 H 0.55223 0.38000 0.02020 1.00000
  H87 H 0.20822 0.39165 0.79008 1.00000
  H88 H 0.14430 0.16767 0.81685 1.00000
  H89 H 0.61846 0.24441 0.48584 1.00000
  H90 H 0.57723 0.66052 0.51918 1.00000
  H91 H 0.36201 0.49264 0.93218 1.00000
  H92 H 0.28824 0.02976 0.82800 1.00000
  H93 H 0.54914 0.86237 0.00258 1.00000
  H94 H 0.46426 0.14197 0.95391 1.00000
  H95 H 0.66132 0.15180 0.65845 1.00000
  H96 H 0.71632 0.35796 0.65761 1.00000

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