Ca10La6Al6Si30N54O7

Alexandria ALEX

Alex-ID: agm010230745 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ca10La6Al6Si30N54O7

Alex-ID

agm010230745

元素数

位点数

113

空间群

Cm (#8)

晶系

monoclinic

体积

1,409.74

Å³

晶胞参数 a

9.8003

晶胞参数 b

9.8059

晶胞参数 c

17.4925

α 角

98.26

β 角

98.29

γ 角

119.01

组成

元素组成（原子分数）

组成信息

化学式

Ca10La6Al6Si30N54O7

10.00 · 8.8%

6.00 · 5.3%

30.00 · 26.5%

54.00 · 47.8%

7.00 · 6.2%

能量与稳定性

凸包上方能量

0.0222

eV/atom

形成能

-1.6799

eV/atom

校正后总能量

-888.7197

原始总能量

-883.8037

电子结构

间接带隙

2.9517

直接带隙

2.9739

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A6B6C7D10E30F54_0_spg42

分解产物

Ca2Si5N8 AlN Ca2SiO4 La3Si6N11

计算时间

2025-02-20 05:33:34

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: agm010230745).

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 agm010230745
data_agm010230745
_cell_length_a     9.80032
_cell_length_b     9.80591
_cell_length_c     17.49254
_cell_angle_alpha  98.25812
_cell_angle_beta   98.29245
_cell_angle_gamma  119.01194
_cell_volume       1409.73747
_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
  Ca1 Ca 0.68279 0.01196 0.00004 1.00000
  Ca2 Ca 0.95391 0.63411 0.99993 1.00000
  Ca3 Ca 0.64248 0.33057 0.30231 1.00000
  Ca4 Ca 0.67952 0.66610 0.71247 1.00000
  Ca5 Ca 0.18116 0.16215 0.99999 1.00000
  Ca6 Ca 0.34053 0.02847 0.69772 1.00000
  Ca7 Ca 0.96720 0.95379 0.28736 1.00000
  Ca8 Ca 0.32018 0.65655 0.30926 1.00000
  Ca9 Ca 0.01088 0.34704 0.69082 1.00000
  Ca10 Ca 0.50954 0.52869 0.00014 1.00000
  La1 La 0.32863 0.32196 0.60171 1.00000
  La2 La 0.33040 0.32913 0.38491 1.00000
  La3 La 0.72709 0.72008 0.39830 1.00000
  La4 La 0.55418 0.04982 0.50223 1.00000
  La5 La 0.94560 0.94428 0.61512 1.00000
  La6 La 0.05201 0.54746 0.49781 1.00000
  Al1 Al 0.54862 0.91240 0.82021 1.00000
  Al2 Al 0.72847 0.09239 0.17985 1.00000
  Al3 Al 0.75501 0.75864 0.89499 1.00000
  Al4 Al 0.91307 0.55975 0.82595 1.00000
  Al5 Al 0.86013 0.86385 0.10500 1.00000
  Al6 Al 0.08709 0.73389 0.17399 1.00000
  Si1 Si 0.52200 0.22064 0.09231 1.00000
  Si2 Si 0.95939 0.14860 0.47209 1.00000
  Si3 Si 0.21187 0.52118 0.09388 1.00000
  Si4 Si 0.87106 0.37711 0.09669 1.00000
  Si5 Si 0.24885 0.07053 0.17432 1.00000
  Si6 Si 0.28678 0.77663 0.90869 1.00000
  Si7 Si 0.65332 0.97420 0.66729 1.00000
  Si8 Si 0.07446 0.89601 0.82565 1.00000
  Si9 Si 0.32464 0.67125 0.65944 1.00000
  Si10 Si 0.67450 0.48570 0.53140 1.00000
  Si11 Si 0.42962 0.12814 0.90766 1.00000
  Si12 Si 0.77431 0.28026 0.90331 1.00000
  Si13 Si 0.98611 0.30703 0.33271 1.00000
  Si14 Si 0.56321 0.38733 0.81354 1.00000
  Si15 Si 0.67642 0.32504 0.66476 1.00000
  Si16 Si 0.01170 0.66027 0.33524 1.00000
  Si17 Si 0.21610 0.22281 0.80619 1.00000
  Si18 Si 0.11794 0.42715 0.90616 1.00000
  Si19 Si 0.06127 0.23737 0.17458 1.00000
  Si20 Si 0.98376 0.65290 0.66900 1.00000
  Si21 Si 0.37813 0.86816 0.09132 1.00000
  Si22 Si 0.38446 0.56614 0.80681 1.00000
  Si23 Si 0.31469 0.98391 0.33096 1.00000
  Si24 Si 0.48740 0.67663 0.52791 1.00000
  Si25 Si 0.88666 0.06272 0.82541 1.00000
  Si26 Si 0.14301 0.95420 0.46860 1.00000
  Si27 Si 0.74972 0.57384 0.18645 1.00000
  Si28 Si 0.40991 0.41669 0.19376 1.00000
  Si29 Si 0.66522 0.01186 0.34058 1.00000
  Si30 Si 0.57774 0.75953 0.19325 1.00000
  N1 N 0.47415 0.95858 0.34645 1.00000
  N2 N 0.06184 0.89762 0.14407 1.00000
  N3 N 0.64013 0.87119 0.57364 1.00000
  N4 N 0.02826 0.49768 0.33920 1.00000
  N5 N 0.98208 0.98383 0.45235 1.00000
  N6 N 0.58624 0.10380 0.88606 1.00000
  N7 N 0.71236 0.71676 0.15319 1.00000
  N8 N 0.41214 0.84912 1.00000 1.00000
  N9 N 0.12770 0.61199 0.65359 1.00000
  N10 N 0.70022 0.21797 0.11399 1.00000
  N11 N 0.86429 0.36148 0.99998 1.00000
  N12 N 0.08092 0.08406 0.85122 1.00000
  N13 N 0.53348 0.33590 0.71127 1.00000
  N14 N 0.77420 0.16734 0.29189 1.00000
  N15 N 0.05591 0.75178 0.43433 1.00000
  N16 N 0.82214 0.62426 0.28869 1.00000
  N17 N 0.06655 0.29763 0.42642 1.00000
  N18 N 0.05856 0.39463 0.13804 1.00000
  N19 N 0.62172 0.31745 0.56562 1.00000
  N20 N 0.33308 0.12066 0.27449 1.00000
  N21 N 0.25569 0.93387 0.88520 1.00000
  N22 N 0.28676 0.06318 0.41969 1.00000
  N23 N 0.74665 0.93112 0.86929 1.00000
  N24 N 0.14819 0.78708 0.28491 1.00000
  N25 N 0.09475 0.26002 0.27553 1.00000
  N26 N 0.39656 0.22809 0.83650 1.00000
  N27 N 0.75983 0.07744 0.44040 1.00000
  N28 N 0.74452 0.42064 0.86527 1.00000
  N29 N 0.56001 0.39174 0.16333 1.00000
  N30 N 0.39131 0.57123 0.16519 1.00000
  N31 N 0.45937 0.24522 0.99993 1.00000
  N32 N 0.39080 0.73858 0.84578 1.00000
  N33 N 0.48221 0.87525 0.70813 1.00000
  N34 N 0.87928 0.55552 0.13465 1.00000
  N35 N 0.66533 0.83960 0.29440 1.00000
  N36 N 0.20524 0.69977 0.10393 1.00000
  N37 N 0.86322 0.50197 0.71506 1.00000
  N38 N 0.37048 0.04882 0.11477 1.00000
  N39 N 0.55914 0.56340 0.84691 1.00000
  N40 N 0.81934 0.98470 0.72447 1.00000
  N41 N 0.31948 0.63705 0.55960 1.00000
  N42 N 0.54509 0.89311 0.15429 1.00000
  N43 N 0.68868 0.15831 0.66087 1.00000
  N44 N 0.05864 0.84604 0.72547 1.00000
  N45 N 0.22057 0.43650 0.00005 1.00000
  N46 N 0.37091 0.54510 0.70565 1.00000
  N47 N 0.87744 0.06199 0.13073 1.00000
  N48 N 0.10127 0.59569 0.89607 1.00000
  N49 N 0.92057 0.25646 0.86204 1.00000
  N50 N 0.22603 0.40582 0.83483 1.00000
  N51 N 0.22975 0.23308 0.14873 1.00000
  N52 N 0.91770 0.75328 0.85596 1.00000
  N53 N 0.52975 0.53146 0.54759 1.00000
  N54 N 0.86705 0.64358 0.58029 1.00000
  O1 O 0.65601 0.44773 0.43146 1.00000
  O2 O 0.17285 0.17919 0.70850 1.00000
  O3 O 0.22437 0.01616 0.56852 1.00000
  O4 O 0.77632 0.76523 0.00003 1.00000
  O5 O 0.02629 0.22135 0.57185 1.00000
  O6 O 0.45468 0.64977 0.42814 1.00000
  O7 O 0.46440 0.47050 0.29145 1.00000

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