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CaAgAs

Alexandria ALEX

Alex-ID: agm005594909 · 空间群: P2_1/m (#11)

基础信息

化学式
CaAgAs
Alex-ID
agm005594909
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
393.29
ų
晶胞参数 a
4.3171
Å
晶胞参数 b
7.2839
Å
晶胞参数 c
12.5076
Å
α 角
89.70
°
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
CaAgAs
Ca
6.00 · 33.3%
Ag
6.00 · 33.3%
As
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-0.7775
eV/atom
校正后总能量
-71.0112
eV
原始总能量
-71.0111
eV

电子结构

间接带隙
0.2710
eV
直接带隙
0.4929
eV
费米能级态密度
0.2290
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

CaAgAs

计算时间

2023-06-17 01:31:05.727471

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: agm005594909).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005594909
data_agm005594909
_cell_length_a     4.31707
_cell_length_b     7.28388
_cell_length_c     12.50755
_cell_angle_alpha  89.70145
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.29468
_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 0.75000 0.53418 0.37746 1.00000
  Ca2 Ca 0.25000 0.96413 0.70855 1.00000
  Ca3 Ca 0.75000 0.03587 0.29145 1.00000
  Ca4 Ca 0.75000 0.66272 0.08242 1.00000
  Ca5 Ca 0.25000 0.46582 0.62254 1.00000
  Ca6 Ca 0.25000 0.33728 0.91758 1.00000
  Ag1 Ag 0.25000 0.99889 0.08835 1.00000
  Ag2 Ag 0.25000 0.86308 0.45877 1.00000
  Ag3 Ag 0.75000 0.63384 0.79364 1.00000
  Ag4 Ag 0.75000 0.13692 0.54123 1.00000
  Ag5 Ag 0.25000 0.36616 0.20636 1.00000
  Ag6 Ag 0.75000 0.00111 0.91165 1.00000
  As1 As 0.25000 0.74742 0.91498 1.00000
  As2 As 0.75000 0.25814 0.74977 1.00000
  As3 As 0.75000 0.75010 0.58166 1.00000
  As4 As 0.75000 0.25258 0.08502 1.00000
  As5 As 0.25000 0.24990 0.41834 1.00000
  As6 As 0.25000 0.74186 0.25023 1.00000
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