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NdThBiTe2

Alexandria ALEX

Alex-ID: agm005015558 · 空间群: I4mm (#107)

基础信息

化学式
NdThBiTe2
Alex-ID
agm005015558
元素数
4
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
170.14
ų
晶胞参数 a
4.6790
Å
晶胞参数 b
4.6790
Å
晶胞参数 c
8.4462
Å
α 角
106.08
°
β 角
106.08
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdThBiTe2
Nd
1.00 · 20.0%
Th
1.00 · 20.0%
Bi
1.00 · 20.0%
Te
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.4752
eV/atom
形成能
-0.6607
eV/atom
校正后总能量
-25.6625
eV
原始总能量
-25.6625
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.0565
总磁矩
-0.0036
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Th7Te12 ThBiTe Nd2Te3 Th3Bi4

计算时间

2022-07-05 04:41:53.064081

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: agm005015558).

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 agm005015558
data_agm005015558
_cell_length_a     4.67902
_cell_length_b     4.67902
_cell_length_c     8.44622
_cell_angle_alpha  106.08059
_cell_angle_beta   106.08059
_cell_angle_gamma  90.00000
_cell_volume       170.13758
_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
  Nd1 Nd 0.88394 0.88394 0.76789 1.00000
  Th1 Th 0.11306 0.11306 0.22613 1.00000
  Bi1 Bi 0.50799 0.50799 0.01599 1.00000
  Te1 Te 0.74750 0.24750 0.49500 1.00000
  Te2 Te 0.24750 0.74750 0.49500 1.00000
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