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Sm2NpTe4

Alexandria ALEX

Alex-ID: agm003454376 · 空间群: Cmcm (#63)

基础信息

化学式
Sm2NpTe4
Alex-ID
agm003454376
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
476.98
ų
晶胞参数 a
4.3421
Å
晶胞参数 b
7.5987
Å
晶胞参数 c
15.0853
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.60
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2NpTe4
Sm
4.00 · 28.6%
Np
2.00 · 14.3%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0921
eV/atom
形成能
-1.1235
eV/atom
校正后总能量
-85.6373
eV
原始总能量
-85.6373
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
22.4557
总磁矩
8.9888
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

Sm2Te3 Np2Te Np3Te4

计算时间

2022-02-20 02:54:25.891357

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: agm003454376).

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 agm003454376
data_agm003454376
_cell_length_a     4.34208
_cell_length_b     7.59875
_cell_length_c     15.08532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60131
_cell_volume       476.98324
_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
  Sm1 Sm 0.13399 0.26799 0.43270 1.00000
  Sm2 Sm 0.86601 0.73201 0.93270 1.00000
  Sm3 Sm 0.13399 0.26799 0.06730 1.00000
  Sm4 Sm 0.86601 0.73201 0.56730 1.00000
  Np1 Np 0.62072 0.24145 0.75000 1.00000
  Np2 Np 0.37928 0.75855 0.25000 1.00000
  Te1 Te 0.77728 0.55456 0.12561 1.00000
  Te2 Te 0.77728 0.55456 0.37439 1.00000
  Te3 Te 0.22272 0.44544 0.87439 1.00000
  Te4 Te 0.22272 0.44544 0.62561 1.00000
  Te5 Te 0.96305 0.92611 0.75000 1.00000
  Te6 Te 0.03695 0.07389 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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