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Ce2Nd2Te2Se3

Alexandria ALEX

Alex-ID: agm004487294 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce2Nd2Te2Se3
Alex-ID
agm004487294
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
263.81
ų
晶胞参数 a
5.7772
Å
晶胞参数 b
5.7772
Å
晶胞参数 c
8.8975
Å
α 角
108.94
°
β 角
108.94
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Nd2Te2Se3
Ce
2.00 · 22.2%
Nd
2.00 · 22.2%
Te
2.00 · 22.2%
Se
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2456
eV/atom
形成能
-1.4543
eV/atom
校正后总能量
-51.2562
eV
原始总能量
-51.2562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
16.8662
总磁矩
2.1611
μB

其他信息

原型 ID

A2B2C2D3_9_spg139

分解产物

Nd2Te3 Nd5Se6 Ce3Se4 CeSe

计算时间

2022-06-17 04:49:52.759720

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: agm004487294).

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 agm004487294
data_agm004487294
_cell_length_a     5.77717
_cell_length_b     5.77717
_cell_length_c     8.89747
_cell_angle_alpha  108.94452
_cell_angle_beta   108.94452
_cell_angle_gamma  90.00000
_cell_volume       263.81018
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.19726 0.19726 0.39452 1.00000
  Nd2 Nd 0.80274 0.80274 0.60548 1.00000
  Te1 Te 0.60400 0.60400 0.20799 1.00000
  Te2 Te 0.39600 0.39600 0.79201 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
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