CaAsH4

Alexandria ALEX

Alex-ID: agm078992965 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaAsH4

Alex-ID

agm078992965

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

338.43

Å³

晶胞参数 a

6.6135

晶胞参数 b

7.2428

晶胞参数 c

7.3413

α 角

76.59

β 角

90.98

γ 角

98.31

组成

元素组成（原子分数）

组成信息

化学式

CaAsH4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1195

eV/atom

形成能

-0.2850

eV/atom

校正后总能量

-85.2814

原始总能量

-85.2814

电子结构

间接带隙

2.0016

直接带隙

2.1014

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_4890_spg1

分解产物

CaH10 AsH9 CaAs

计算时间

2025-05-28 19:29:22

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: agm078992965).

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 agm078992965
data_agm078992965
_cell_length_a     6.61350
_cell_length_b     7.24285
_cell_length_c     7.34129
_cell_angle_alpha  76.59277
_cell_angle_beta   90.98400
_cell_angle_gamma  98.30960
_cell_volume       338.42841
_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 0.40689 0.37559 0.35154 1.00000
  Ca2 Ca 0.38627 0.73085 0.61790 1.00000
  Ca3 Ca 0.03536 0.23631 0.75874 1.00000
  Ca4 Ca 0.38079 0.88848 0.08117 1.00000
  As1 As 0.20714 0.52548 0.98897 1.00000
  As2 As 0.77760 0.27274 0.10639 1.00000
  As3 As 0.11263 0.00715 0.42870 1.00000
  As4 As 0.58212 0.11545 0.69235 1.00000
  H1 H 0.44128 0.19526 0.81498 1.00000
  H2 H 0.08217 0.89701 0.63848 1.00000
  H3 H 0.81787 0.32174 0.29911 1.00000
  H4 H 0.06469 0.66790 0.02109 1.00000
  H5 H 0.89583 0.92615 0.37922 1.00000
  H6 H 0.83569 0.49392 0.52402 1.00000
  H7 H 0.73320 0.64156 0.73487 1.00000
  H8 H 0.76020 0.84509 0.03818 1.00000
  H9 H 0.12360 0.03392 0.99724 1.00000
  H10 H 0.55950 0.15221 0.19546 1.00000
  H11 H 0.49715 0.69619 0.34429 1.00000
  H12 H 0.24404 0.45257 0.56667 1.00000
  H13 H 0.72800 0.78002 0.13402 1.00000
  H14 H 0.73047 0.73962 0.75489 1.00000
  H15 H 0.93714 0.55889 0.49523 1.00000
  H16 H 0.66035 0.44589 0.03649 1.00000

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