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CaAcAgTe3

Alexandria ALEX

Alex-ID: agm005035700 · 空间群: P2_1/m (#11)

基础信息

化学式
CaAcAgTe3
Alex-ID
agm005035700
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
399.86
ų
晶胞参数 a
4.4889
Å
晶胞参数 b
9.1657
Å
晶胞参数 c
9.9597
Å
α 角
102.63
°
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
CaAcAgTe3
Ca
2.00 · 16.7%
Ac
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-1.2505
eV/atom
校正后总能量
-51.7800
eV
原始总能量
-51.7800
eV

电子结构

间接带隙
0.9427
eV
直接带隙
1.0311
eV
费米能级态密度
-0.0107
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

CaTe AcTe2 Ag

计算时间

2022-07-05 12:24:39.428810

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: agm005035700).

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 agm005035700
data_agm005035700
_cell_length_a     4.48891
_cell_length_b     9.16571
_cell_length_c     9.95967
_cell_angle_alpha  102.63134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.86400
_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 0.25000 0.66628 0.16274 1.00000
  Ca2 Ca 0.75000 0.33372 0.83726 1.00000
  Ac1 Ac 0.25000 0.18376 0.24053 1.00000
  Ac2 Ac 0.75000 0.81624 0.75947 1.00000
  Ag1 Ag 0.25000 0.08032 0.58040 1.00000
  Ag2 Ag 0.75000 0.91968 0.41960 1.00000
  Te1 Te 0.75000 0.90712 0.12916 1.00000
  Te2 Te 0.25000 0.09288 0.87084 1.00000
  Te3 Te 0.25000 0.75200 0.49272 1.00000
  Te4 Te 0.75000 0.24800 0.50728 1.00000
  Te5 Te 0.75000 0.42195 0.16239 1.00000
  Te6 Te 0.25000 0.57805 0.83761 1.00000
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