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NdTe2Au

Alexandria ALEX

Alex-ID: agm005709274 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式
NdTe2Au
Alex-ID
agm005709274
元素数
3
位点数
16
空间群
Pbcm (#57)
晶系
orthorhombic
体积
462.43
ų
晶胞参数 a
6.7863
Å
晶胞参数 b
8.5889
Å
晶胞参数 c
7.9337
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.04
°

组成

元素组成（原子分数）
组成信息
化学式
NdTe2Au
Nd
4.00 · 25.0%
Te
8.00 · 50.0%
Au
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-0.9451
eV/atom
校正后总能量
-72.4537
eV
原始总能量
-72.4537
eV

电子结构

间接带隙
0.5832
eV
直接带隙
0.6663
eV
费米能级态密度
-0.0480
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8377_spg14

分解产物

Nd8Te15 TeAu Au

计算时间

2023-07-13 17:12:24.245061

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: agm005709274).

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 agm005709274
data_agm005709274
_cell_length_a     6.78627
_cell_length_b     8.58894
_cell_length_c     7.93367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.03934
_cell_volume       462.42860
_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 0.82207 0.24967 0.95682 1.00000
  Nd2 Nd 0.17793 0.25033 0.45682 1.00000
  Nd3 Nd 0.17793 0.75033 0.04318 1.00000
  Nd4 Nd 0.82207 0.74967 0.54318 1.00000
  Te1 Te 0.08330 0.99999 0.74976 1.00000
  Te2 Te 0.91670 0.50001 0.24976 1.00000
  Te3 Te 0.91670 0.00001 0.25024 1.00000
  Te4 Te 0.08330 0.49999 0.75024 1.00000
  Te5 Te 0.36239 0.25008 0.07615 1.00000
  Te6 Te 0.36239 0.75008 0.42385 1.00000
  Te7 Te 0.63761 0.74992 0.92385 1.00000
  Te8 Te 0.63761 0.24992 0.57615 1.00000
  Au1 Au 0.50402 0.99985 0.75011 1.00000
  Au2 Au 0.49598 0.00015 0.24989 1.00000
  Au3 Au 0.49598 0.50015 0.25011 1.00000
  Au4 Au 0.50402 0.49985 0.74989 1.00000
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