CsCa3Al5(Te5Cl)2

Alexandria ALEX

Alex-ID: agm010852030 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsCa3Al5(Te5Cl)2

Alex-ID

agm010852030

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

797.78

Å³

晶胞参数 a

10.0546

晶胞参数 b

11.8478

晶胞参数 c

8.9423

α 角

124.37

β 角

110.01

γ 角

90.48

组成

元素组成（原子分数）

组成信息

化学式

CsCa3Al5(Te5Cl)2

1.00 · 4.8%

3.00 · 14.3%

5.00 · 23.8%

10.00 · 47.6%

2.00 · 9.5%

能量与稳定性

凸包上方能量

0.1931

eV/atom

形成能

-0.8972

eV/atom

校正后总能量

-78.3559

原始总能量

-78.3559

电子结构

间接带隙

1.5306

直接带隙

1.6355

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D5E10_9_spg1

分解产物

CsAlTe2 CsCaCl3 Al2Te3 CaTe

计算时间

2024-05-11 05:15:56.246109

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: agm010852030).

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 agm010852030
data_agm010852030
_cell_length_a     10.05464
_cell_length_b     11.84781
_cell_length_c     8.94230
_cell_angle_alpha  124.37040
_cell_angle_beta   110.01071
_cell_angle_gamma  90.48271
_cell_volume       797.78326
_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
  Cs1 Cs 0.28021 0.07443 0.94568 1.00000
  Ca1 Ca 0.41752 0.78316 0.23947 1.00000
  Ca2 Ca 0.34055 0.56953 0.56733 1.00000
  Ca3 Ca 0.78625 0.75402 0.16992 1.00000
  Al1 Al 0.95519 0.29600 0.54985 1.00000
  Al2 Al 0.90399 0.70634 0.66905 1.00000
  Al3 Al 0.60562 0.29994 0.67833 1.00000
  Al4 Al 0.03248 0.49143 0.92557 1.00000
  Al5 Al 0.15327 0.07645 0.38992 1.00000
  Te1 Te 0.73783 0.83602 0.56036 1.00000
  Te2 Te 0.65744 0.23797 0.37042 1.00000
  Te3 Te 0.42397 0.08415 0.58810 1.00000
  Te4 Te 0.07671 0.25167 0.30349 1.00000
  Te5 Te 0.83130 0.43871 0.02251 1.00000
  Te6 Te 0.28614 0.51150 0.16043 1.00000
  Te7 Te 0.52031 0.83631 0.99914 1.00000
  Te8 Te 0.04863 0.78301 0.03885 1.00000
  Te9 Te 0.98478 0.07237 0.55329 1.00000
  Te10 Te 0.65874 0.51330 0.45162 1.00000
  Cl1 Cl 0.46443 0.45020 0.74848 1.00000
  Cl2 Cl 0.08464 0.68350 0.56820 1.00000

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