LiLa14(Cu3O14)2

Alexandria ALEX

Alex-ID: agm006227705 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiLa14(Cu3O14)2

Alex-ID

agm006227705

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,351.43

Å³

晶胞参数 a

7.0688

晶胞参数 b

11.7296

晶胞参数 c

17.4035

α 角

76.23

β 角

83.34

γ 角

74.99

组成

元素组成（原子分数）

组成信息

化学式

LiLa14(Cu3O14)2

2.00 · 2.0%

28.00 · 28.6%

12.00 · 12.2%

56.00 · 57.1%

能量与稳定性

凸包上方能量

0.0491

eV/atom

形成能

-3.0333

eV/atom

校正后总能量

-766.6399

原始总能量

-727.3117

电子结构

间接带隙

0.0000

直接带隙

0.0687

费米能级态密度

16.2286

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C14D28_0_spg2

分解产物

La(CuO2)2 Li3CuO3 La2CuO4 La2O3

计算时间

2024-11-02 15:24:07

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: agm006227705).

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 agm006227705
data_agm006227705
_cell_length_a     7.06884
_cell_length_b     11.72962
_cell_length_c     17.40346
_cell_angle_alpha  76.23210
_cell_angle_beta   83.34347
_cell_angle_gamma  74.98568
_cell_volume       1351.43041
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  La1 La 0.92597 0.85043 0.55331 1.00000
  La2 La 0.36105 0.41879 0.69861 1.00000
  La3 La 0.49601 0.72927 0.58567 1.00000
  La4 La 0.77813 0.44114 0.52405 1.00000
  La5 La 0.20944 0.01289 0.66504 1.00000
  La6 La 0.22187 0.55886 0.47595 1.00000
  La7 La 0.64715 0.12553 0.61746 1.00000
  La8 La 0.50399 0.27073 0.41433 1.00000
  La9 La 0.07591 0.70663 0.26924 1.00000
  La10 La 0.63895 0.58121 0.30139 1.00000
  La11 La 0.07403 0.14957 0.44669 1.00000
  La12 La 0.35285 0.87447 0.38254 1.00000
  La13 La 0.49291 0.73322 0.09273 1.00000
  La14 La 0.92138 0.29898 0.23952 1.00000
  La15 La 0.92970 0.84706 0.04685 1.00000
  La16 La 0.36684 0.41539 0.19066 1.00000
  La17 La 0.79056 0.98711 0.33496 1.00000
  La18 La 0.64618 0.12996 0.12580 1.00000
  La19 La 0.21718 0.56283 0.98426 1.00000
  La20 La 0.78282 0.43717 0.01574 1.00000
  La21 La 0.21602 0.01015 0.15608 1.00000
  La22 La 0.07030 0.15294 0.95315 1.00000
  La23 La 0.63316 0.58461 0.80934 1.00000
  La24 La 0.07862 0.70102 0.76048 1.00000
  La25 La 0.50709 0.26678 0.90727 1.00000
  La26 La 0.78398 0.98985 0.84392 1.00000
  La27 La 0.92409 0.29337 0.73076 1.00000
  La28 La 0.35382 0.87004 0.87420 1.00000
  Cu1 Cu 0.92795 0.57032 0.64275 1.00000
  Cu2 Cu 0.78582 0.71442 0.42830 1.00000
  Cu3 Cu 0.64180 0.85642 0.71412 1.00000
  Cu4 Cu 0.21418 0.28558 0.57170 1.00000
  Cu5 Cu 0.07205 0.42968 0.35725 1.00000
  Cu6 Cu 0.92937 0.57091 0.14277 1.00000
  Cu7 Cu 0.35820 0.14358 0.28588 1.00000
  Cu8 Cu 0.64311 0.85699 0.21407 1.00000
  Cu9 Cu 0.78433 0.71390 0.92837 1.00000
  Cu10 Cu 0.21567 0.28610 0.07163 1.00000
  Cu11 Cu 0.07063 0.42909 0.85723 1.00000
  Cu12 Cu 0.35689 0.14301 0.78593 1.00000
  O1 O 0.76670 0.70904 0.67956 1.00000
  O2 O 0.21267 0.65769 0.63242 1.00000
  O3 O 0.64946 0.48071 0.65383 1.00000
  O4 O 0.87251 0.64774 0.53439 1.00000
  O5 O 0.30318 0.21848 0.67828 1.00000
  O6 O 0.09375 0.43258 0.60465 1.00000
  O7 O 0.48411 0.64234 0.47291 1.00000
  O8 O 0.90872 0.21454 0.61434 1.00000
  O9 O 0.09128 0.78546 0.38566 1.00000
  O10 O 0.51589 0.35766 0.52709 1.00000
  O11 O 0.94723 0.92677 0.66828 1.00000
  O12 O 0.12749 0.35226 0.46561 1.00000
  O13 O 0.69682 0.78152 0.32172 1.00000
  O14 O 0.33914 0.14078 0.53869 1.00000
  O15 O 0.90625 0.56742 0.39535 1.00000
  O16 O 0.55491 0.92297 0.61035 1.00000
  O17 O 0.35054 0.51929 0.34617 1.00000
  O18 O 0.78021 0.08362 0.48941 1.00000
  O19 O 0.36065 0.76707 0.22234 1.00000
  O20 O 0.78733 0.34231 0.36758 1.00000
  O21 O 0.21979 0.91638 0.51059 1.00000
  O22 O 0.02099 0.50592 0.24817 1.00000
  O23 O 0.44509 0.07703 0.38965 1.00000
  O24 O 0.23330 0.29096 0.32044 1.00000
  O25 O 0.80274 0.71886 0.17658 1.00000
  O26 O 0.66086 0.85922 0.46131 1.00000
  O27 O 0.63516 0.49721 0.18754 1.00000
  O28 O 0.05277 0.07323 0.33172 1.00000
  O29 O 0.22964 0.64215 0.09951 1.00000
  O30 O 0.65968 0.21513 0.24103 1.00000
  O31 O 0.26893 0.20969 0.18152 1.00000
  O32 O 0.05319 0.42168 0.10837 1.00000
  O33 O 0.62748 0.85001 0.96434 1.00000
  O34 O 0.83940 0.63864 0.03742 1.00000
  O35 O 0.48327 0.99566 0.25144 1.00000
  O36 O 0.49726 0.37703 0.06226 1.00000
  O37 O 0.93240 0.94440 0.20502 1.00000
  O38 O 0.07018 0.80468 0.92040 1.00000
  O39 O 0.50274 0.62297 0.93774 1.00000
  O40 O 0.92982 0.19532 0.07960 1.00000
  O41 O 0.73107 0.79031 0.81848 1.00000
  O42 O 0.16060 0.36136 0.96258 1.00000
  O43 O 0.58831 0.93196 0.10731 1.00000
  O44 O 0.94681 0.57832 0.89163 1.00000
  O45 O 0.37252 0.14999 0.03566 1.00000
  O46 O 0.77036 0.35785 0.90049 1.00000
  O47 O 0.20501 0.93112 0.04014 1.00000
  O48 O 0.34032 0.78487 0.75897 1.00000
  O49 O 0.36484 0.50279 0.81246 1.00000
  O50 O 0.79499 0.06888 0.95986 1.00000
  O51 O 0.41169 0.06804 0.89269 1.00000
  O52 O 0.97901 0.49408 0.75183 1.00000
  O53 O 0.19726 0.28114 0.82342 1.00000
  O54 O 0.63935 0.23293 0.77766 1.00000
  O55 O 0.06760 0.05560 0.79498 1.00000
  O56 O 0.51673 0.00434 0.74856 1.00000

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