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Nd4Tm3ThSb8

Alexandria ALEX

Alex-ID: agm045654940 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd4Tm3ThSb8
Alex-ID
agm045654940
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
500.57
ų
晶胞参数 a
8.9188
Å
晶胞参数 b
8.9188
Å
晶胞参数 c
8.9188
Å
α 角
59.90
°
β 角
59.90
°
γ 角
59.90
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Tm3ThSb8
Nd
4.00 · 25.0%
Tm
3.00 · 18.8%
Th
1.00 · 6.3%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-1.1116
eV/atom
校正后总能量
-90.6914
eV
原始总能量
-90.6914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7780
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Nd5ThSb6 Nd3ThSb4 TmSb

计算时间

2025-02-03 02:29:56

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: agm045654940).

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 agm045654940
data_agm045654940
_cell_length_a     8.91881
_cell_length_b     8.91881
_cell_length_c     8.91881
_cell_angle_alpha  59.90483
_cell_angle_beta   59.90483
_cell_angle_gamma  59.90483
_cell_volume       500.57213
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75029 0.25813 0.75029 1.00000
  Sb2 Sb 0.25813 0.75029 0.75029 1.00000
  Sb3 Sb 0.74576 0.74576 0.74576 1.00000
  Sb4 Sb 0.75029 0.75029 0.25813 1.00000
  Sb5 Sb 0.24971 0.24971 0.74187 1.00000
  Sb6 Sb 0.25424 0.25424 0.25424 1.00000
  Sb7 Sb 0.74187 0.24971 0.24971 1.00000
  Sb8 Sb 0.24971 0.74187 0.24971 1.00000
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