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CsNd2UTe5

Alexandria ALEX

Alex-ID: agm005178455 · 空间群: Immm (#71)

基础信息

化学式
CsNd2UTe5
Alex-ID
agm005178455
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
362.90
ų
晶胞参数 a
5.7051
Å
晶胞参数 b
8.1895
Å
晶胞参数 c
9.2322
Å
α 角
116.33
°
β 角
108.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsNd2UTe5
Cs
1.00 · 11.1%
Nd
2.00 · 22.2%
U
1.00 · 11.1%
Te
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1416
eV/atom
形成能
-1.0680
eV/atom
校正后总能量
-47.0095
eV
原始总能量
-47.0095
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
7.6754
总磁矩
2.8433
μB

其他信息

原型 ID

ABC2D5_365_spg71

分解产物

Nd2Te3 CsNdTe2 U2Te UTe2

计算时间

2023-01-19 13:51:23.052973

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: agm005178455).

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 agm005178455
data_agm005178455
_cell_length_a     5.70506
_cell_length_b     8.18946
_cell_length_c     9.23221
_cell_angle_alpha  116.32910
_cell_angle_beta   107.99751
_cell_angle_gamma  90.00000
_cell_volume       362.89616
_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
  Cs1 Cs 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.20174 0.20174 0.40347 1.00000
  Nd2 Nd 0.79826 0.79826 0.59653 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.65389 0.91782 0.30778 1.00000
  Te2 Te 0.34611 0.08218 0.69222 1.00000
  Te3 Te 0.34611 0.61004 0.69222 1.00000
  Te4 Te 0.65389 0.38996 0.30778 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
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