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CaTeN

Alexandria ALEX

Alex-ID: agm005609523 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
CaTeN
Alex-ID
agm005609523
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
371.12
ų
晶胞参数 a
4.4323
Å
晶胞参数 b
8.9398
Å
晶胞参数 c
9.6278
Å
α 角
103.39
°
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
CaTeN
Ca
4.00 · 33.3%
Te
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1445
eV/atom
校正后总能量
-66.1183
eV
原始总能量
-66.1183
eV

电子结构

间接带隙
1.4575
eV
直接带隙
1.5101
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8936_spg14

分解产物

CaTeN

计算时间

2023-06-18 02:20:29.856126

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: agm005609523).

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 agm005609523
data_agm005609523
_cell_length_a     4.43228
_cell_length_b     8.93981
_cell_length_c     9.62780
_cell_angle_alpha  103.38623
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       371.12459
_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 0.75295 0.41426 0.65832 1.00000
  Ca2 Ca 0.25295 0.08574 0.34168 1.00000
  Ca3 Ca 0.24705 0.58574 0.34168 1.00000
  Ca4 Ca 0.74705 0.91426 0.65832 1.00000
  Te1 Te 0.75027 0.33018 0.31957 1.00000
  Te2 Te 0.25027 0.16982 0.68043 1.00000
  Te3 Te 0.24973 0.66982 0.68043 1.00000
  Te4 Te 0.74973 0.83018 0.31957 1.00000
  N1 N 0.44447 0.01352 0.05354 1.00000
  N2 N 0.94447 0.48648 0.94646 1.00000
  N3 N 0.55553 0.98648 0.94646 1.00000
  N4 N 0.05553 0.51352 0.05354 1.00000
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