CaTaF7

Alexandria ALEX

Alex-ID: agm005273274 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CaTaF7

Alex-ID

agm005273274

元素数

位点数

108

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,618.76

Å³

晶胞参数 a

11.8067

晶胞参数 b

10.0117

晶胞参数 c

13.6952

α 角

89.38

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaTaF7

12.00 · 11.1%

84.00 · 77.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.8676

eV/atom

校正后总能量

-703.2878

原始总能量

-703.2878

电子结构

间接带隙

5.0492

直接带隙

5.0492

费米能级态密度

0.0000

总磁矩

0.0002

μB

其他信息

原型 ID

ABC7_17_spg14

分解产物

CaTaF7

计算时间

2023-04-29 13:23:25.248156

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: agm005273274).

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 agm005273274
data_agm005273274
_cell_length_a     11.80671
_cell_length_b     10.01175
_cell_length_c     13.69521
_cell_angle_alpha  89.38270
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1618.76010
_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 0.60502 0.73611 0.03625 1.00000
  Ca2 Ca 0.39998 0.57684 0.33429 1.00000
  Ca3 Ca 0.39498 0.26389 0.96375 1.00000
  Ca4 Ca 0.08550 0.45444 0.67841 1.00000
  Ca5 Ca 0.60002 0.42316 0.66571 1.00000
  Ca6 Ca 0.91450 0.54556 0.32159 1.00000
  Ca7 Ca 0.89498 0.23611 0.03625 1.00000
  Ca8 Ca 0.58550 0.04556 0.32159 1.00000
  Ca9 Ca 0.41450 0.95444 0.67841 1.00000
  Ca10 Ca 0.10502 0.76389 0.96375 1.00000
  Ca11 Ca 0.10002 0.07684 0.33429 1.00000
  Ca12 Ca 0.89998 0.92316 0.66571 1.00000
  Ta1 Ta 0.14374 0.42072 0.15561 1.00000
  Ta2 Ta 0.11902 0.08847 0.82323 1.00000
  Ta3 Ta 0.61902 0.41153 0.17677 1.00000
  Ta4 Ta 0.38098 0.58847 0.82323 1.00000
  Ta5 Ta 0.64381 0.76076 0.48544 1.00000
  Ta6 Ta 0.14381 0.73924 0.51456 1.00000
  Ta7 Ta 0.85626 0.57928 0.84439 1.00000
  Ta8 Ta 0.85619 0.26076 0.48544 1.00000
  Ta9 Ta 0.64374 0.07928 0.84439 1.00000
  Ta10 Ta 0.88098 0.91153 0.17677 1.00000
  Ta11 Ta 0.35626 0.92072 0.15561 1.00000
  Ta12 Ta 0.35619 0.23924 0.51456 1.00000
  F1 F 0.51979 0.82367 0.56807 1.00000
  F2 F 0.55288 0.82003 0.36679 1.00000
  F3 F 0.75253 0.81031 0.12170 1.00000
  F4 F 0.28649 0.49789 0.20818 1.00000
  F5 F 0.25760 0.79578 0.60641 1.00000
  F6 F 0.95885 0.09344 0.18513 1.00000
  F7 F 0.35725 0.76989 0.24497 1.00000
  F8 F 0.92317 0.68745 0.95210 1.00000
  F9 F 0.02813 0.57903 0.83058 1.00000
  F10 F 0.72474 0.31370 0.56770 1.00000
  F11 F 0.57683 0.18745 0.95210 1.00000
  F12 F 0.98021 0.32367 0.56807 1.00000
  F13 F 0.26951 0.32764 0.09002 1.00000
  F14 F 0.95379 0.10916 0.44332 1.00000
  F15 F 0.75760 0.70422 0.39359 1.00000
  F16 F 0.60231 0.96648 0.73021 1.00000
  F17 F 0.04115 0.90656 0.81487 1.00000
  F18 F 0.10231 0.53352 0.26979 1.00000
  F19 F 0.44712 0.17997 0.63321 1.00000
  F20 F 0.33602 0.38387 0.41588 1.00000
  F21 F 0.09471 0.27996 0.78839 1.00000
  F22 F 0.54621 0.60916 0.44332 1.00000
  F23 F 0.85725 0.73011 0.75503 1.00000
  F24 F 0.78649 0.00211 0.79182 1.00000
  F25 F 0.31890 0.47358 0.92896 1.00000
  F26 F 0.16398 0.88387 0.41588 1.00000
  F27 F 0.86949 0.42761 0.93296 1.00000
  F28 F 0.97187 0.42097 0.16942 1.00000
  F29 F 0.73049 0.67236 0.90998 1.00000
  F30 F 0.81890 0.02642 0.07104 1.00000
  F31 F 0.99828 0.87521 0.08166 1.00000
  F32 F 0.21351 0.99789 0.20818 1.00000
  F33 F 0.89769 0.46648 0.73021 1.00000
  F34 F 0.23693 0.02195 0.73711 1.00000
  F35 F 0.36949 0.07239 0.06704 1.00000
  F36 F 0.52813 0.92097 0.16942 1.00000
  F37 F 0.01979 0.67633 0.43193 1.00000
  F38 F 0.94712 0.32003 0.36679 1.00000
  F39 F 0.04621 0.89084 0.55668 1.00000
  F40 F 0.00172 0.12479 0.91834 1.00000
  F41 F 0.83602 0.11613 0.58412 1.00000
  F42 F 0.13051 0.57239 0.06704 1.00000
  F43 F 0.71351 0.50211 0.79182 1.00000
  F44 F 0.26307 0.52195 0.73711 1.00000
  F45 F 0.83258 0.45615 0.46366 1.00000
  F46 F 0.59471 0.22004 0.21161 1.00000
  F47 F 0.14275 0.26989 0.24497 1.00000
  F48 F 0.18110 0.97358 0.92896 1.00000
  F49 F 0.05288 0.67997 0.63321 1.00000
  F50 F 0.64275 0.23011 0.75503 1.00000
  F51 F 0.16742 0.54385 0.53634 1.00000
  F52 F 0.24240 0.29578 0.60641 1.00000
  F53 F 0.27526 0.68630 0.43230 1.00000
  F54 F 0.63051 0.92761 0.93296 1.00000
  F55 F 0.66742 0.95615 0.46366 1.00000
  F56 F 0.07683 0.31255 0.04790 1.00000
  F57 F 0.25253 0.68969 0.87830 1.00000
  F58 F 0.24747 0.18969 0.87830 1.00000
  F59 F 0.54115 0.59344 0.18513 1.00000
  F60 F 0.74747 0.31031 0.12170 1.00000
  F61 F 0.45379 0.39084 0.55668 1.00000
  F62 F 0.50172 0.37521 0.08166 1.00000
  F63 F 0.42317 0.81255 0.04790 1.00000
  F64 F 0.48021 0.17633 0.43193 1.00000
  F65 F 0.47187 0.07903 0.83058 1.00000
  F66 F 0.22474 0.18630 0.43230 1.00000
  F67 F 0.73693 0.47805 0.26289 1.00000
  F68 F 0.66398 0.61613 0.58412 1.00000
  F69 F 0.45885 0.40656 0.81487 1.00000
  F70 F 0.49828 0.62479 0.91834 1.00000
  F71 F 0.47387 0.59082 0.70416 1.00000
  F72 F 0.90529 0.72004 0.21161 1.00000
  F73 F 0.23049 0.82764 0.09002 1.00000
  F74 F 0.97387 0.90918 0.29584 1.00000
  F75 F 0.40529 0.77996 0.78839 1.00000
  F76 F 0.68110 0.52642 0.07104 1.00000
  F77 F 0.52613 0.40918 0.29584 1.00000
  F78 F 0.33258 0.04385 0.53634 1.00000
  F79 F 0.77526 0.81370 0.56770 1.00000
  F80 F 0.76307 0.97805 0.26289 1.00000
  F81 F 0.76951 0.17236 0.90998 1.00000
  F82 F 0.74240 0.20422 0.39359 1.00000
  F83 F 0.39769 0.03352 0.26979 1.00000
  F84 F 0.02613 0.09082 0.70416 1.00000

获取直接链接