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CaNdCuSe3

Alexandria ALEX

Alex-ID: agm051237602 · 空间群: P2_1/m (#11)

基础信息

化学式
CaNdCuSe3
Alex-ID
agm051237602
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
299.85
ų
晶胞参数 a
4.0172
Å
晶胞参数 b
8.4649
Å
晶胞参数 c
8.9768
Å
α 角
79.20
°
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
CaNdCuSe3
Ca
2.00 · 16.7%
Nd
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-1.4862
eV/atom
校正后总能量
-60.6467
eV
原始总能量
-60.6467
eV

电子结构

间接带隙
0.8132
eV
直接带隙
0.8265
eV
费米能级态密度
-0.0424
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_45_spg11

分解产物

Cu3Se2 Nd10Se19 CaSe Cu

计算时间

2024-10-26 11:42:08.767254

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: agm051237602).

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 agm051237602
data_agm051237602
_cell_length_a     4.01721
_cell_length_b     8.46492
_cell_length_c     8.97679
_cell_angle_alpha  79.20108
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.85336
_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 0.66184 0.83289 1.00000
  Ca2 Ca 0.25000 0.33816 0.16711 1.00000
  Nd1 Nd 0.75000 0.17538 0.76015 1.00000
  Nd2 Nd 0.25000 0.82462 0.23985 1.00000
  Cu1 Cu 0.75000 0.07569 0.42068 1.00000
  Cu2 Cu 0.25000 0.92431 0.57932 1.00000
  Se1 Se 0.25000 0.91128 0.86034 1.00000
  Se2 Se 0.75000 0.08872 0.13966 1.00000
  Se3 Se 0.75000 0.77482 0.50186 1.00000
  Se4 Se 0.25000 0.22518 0.49814 1.00000
  Se5 Se 0.25000 0.40908 0.83531 1.00000
  Se6 Se 0.75000 0.59092 0.16469 1.00000
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