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NaTmTeS

Alexandria ALEX

Alex-ID: agm005199337 · 空间群: R3m (#160)

基础信息

化学式
NaTmTeS
Alex-ID
agm005199337
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
109.45
ų
晶胞参数 a
4.1055
Å
晶胞参数 b
4.1051
Å
晶胞参数 c
7.8665
Å
α 角
90.07
°
β 角
105.11
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
NaTmTeS
Na
1.00 · 25.0%
Tm
1.00 · 25.0%
Te
1.00 · 25.0%
S
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0884
eV/atom
形成能
-1.6520
eV/atom
校正后总能量
-19.6675
eV
原始总能量
-19.0041
eV

电子结构

间接带隙
1.2151
eV
直接带隙
1.9894
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_113_spg8

分解产物

NaTmTe2 NaTmS2

计算时间

2022-08-07 14:40:17.880255

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: agm005199337).

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 agm005199337
data_agm005199337
_cell_length_a     4.10550
_cell_length_b     4.10515
_cell_length_c     7.86652
_cell_angle_alpha  90.07234
_cell_angle_beta   105.10904
_cell_angle_gamma  120.01133
_cell_volume       109.45310
_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
  Na1 Na 0.97558 0.38666 0.37596 1.00000
  Tm1 Tm 0.28644 0.54080 0.84311 1.00000
  Te1 Te 0.12077 0.95854 0.09423 1.00000
  S1 S 0.49510 0.14479 0.65635 1.00000
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