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Nd5Te2Pt

Alexandria ALEX

Alex-ID: agm005998320 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Nd5Te2Pt
Alex-ID
agm005998320
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
492.34
ų
晶胞参数 a
4.2020
Å
晶胞参数 b
8.5489
Å
晶胞参数 c
13.7057
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5Te2Pt
Nd
10.00 · 62.5%
Te
4.00 · 25.0%
Pt
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0405
eV/atom
形成能
-0.9813
eV/atom
校正后总能量
-88.1678
eV
原始总能量
-88.1678
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
17.3628
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_1092_spg55

分解产物

Nd7Pt3 NdTe Nd

计算时间

2023-09-05 13:51:44

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: agm005998320).

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 agm005998320
data_agm005998320
_cell_length_a     4.20196
_cell_length_b     8.54891
_cell_length_c     13.70572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.33965
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.83521 0.18913 1.00000
  Nd4 Nd 0.00000 0.16479 0.81087 1.00000
  Nd5 Nd 0.00000 0.66479 0.68913 1.00000
  Nd6 Nd 0.00000 0.33521 0.31087 1.00000
  Nd7 Nd 0.50000 0.67537 0.41099 1.00000
  Nd8 Nd 0.50000 0.32463 0.58901 1.00000
  Nd9 Nd 0.50000 0.82463 0.91099 1.00000
  Nd10 Nd 0.50000 0.17537 0.08901 1.00000
  Te1 Te 0.50000 0.54301 0.17952 1.00000
  Te2 Te 0.50000 0.45699 0.82048 1.00000
  Te3 Te 0.50000 0.95699 0.67952 1.00000
  Te4 Te 0.50000 0.04301 0.32048 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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