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Nd3BiPt8

Alexandria ALEX

Alex-ID: agm005979740 · 空间群: R3m (#160)

基础信息

化学式
Nd3BiPt8
Alex-ID
agm005979740
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
238.53
ų
晶胞参数 a
5.5371
Å
晶胞参数 b
5.5371
Å
晶胞参数 c
9.5353
Å
α 角
73.12
°
β 角
73.12
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3BiPt8
Nd
3.00 · 25.0%
Bi
1.00 · 8.3%
Pt
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-0.8521
eV/atom
校正后总能量
-77.1274
eV
原始总能量
-77.1273
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
5.3604
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

Bi2Pt NdBiPt NdPt3

计算时间

2023-09-08 12:37:32.628404

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: agm005979740).

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 agm005979740
data_agm005979740
_cell_length_a     5.53709
_cell_length_b     5.53709
_cell_length_c     9.53534
_cell_angle_alpha  73.12134
_cell_angle_beta   73.12134
_cell_angle_gamma  60.00000
_cell_volume       238.52764
_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 0.37745 0.37745 0.86766 1.00000
  Nd2 Nd 0.99282 0.99282 0.02155 1.00000
  Nd3 Nd 0.50648 0.50648 0.48055 1.00000
  Bi1 Bi 0.86509 0.86509 0.40473 1.00000
  Pt1 Pt 0.94366 0.43918 0.17799 1.00000
  Pt2 Pt 0.43142 0.93848 0.69162 1.00000
  Pt3 Pt 0.43918 0.43918 0.17799 1.00000
  Pt4 Pt 0.93848 0.93848 0.69162 1.00000
  Pt5 Pt 0.18906 0.18906 0.43282 1.00000
  Pt6 Pt 0.68872 0.68872 0.93385 1.00000
  Pt7 Pt 0.43918 0.94366 0.17799 1.00000
  Pt8 Pt 0.93848 0.43142 0.69162 1.00000
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