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Tm6Se3S2N

Alexandria ALEX

Alex-ID: agm004635704 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm6Se3S2N
Alex-ID
agm004635704
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
245.69
ų
晶胞参数 a
6.6269
Å
晶胞参数 b
6.6269
Å
晶胞参数 c
6.8219
Å
α 角
99.34
°
β 角
99.34
°
γ 角
119.90
°

组成

元素组成（原子分数）
组成信息
化学式
Tm6Se3S2N
Tm
6.00 · 50.0%
Se
3.00 · 25.0%
S
2.00 · 16.7%
N
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-1.9078
eV/atom
校正后总能量
-76.4024
eV
原始总能量
-75.0754
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
3.7467
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Tm2SeS TmSe TmN

计算时间

2022-06-28 08:58:31.998646

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: agm004635704).

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 agm004635704
data_agm004635704
_cell_length_a     6.62691
_cell_length_b     6.62691
_cell_length_c     6.82187
_cell_angle_alpha  99.33796
_cell_angle_beta   99.33796
_cell_angle_gamma  119.90284
_cell_volume       245.69209
_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
  Tm1 Tm 0.93032 0.62311 0.79136 1.00000
  Tm2 Tm 0.76378 0.76378 0.21255 1.00000
  Tm3 Tm 0.06968 0.37689 0.20864 1.00000
  Tm4 Tm 0.62311 0.93032 0.79136 1.00000
  Tm5 Tm 0.23622 0.23622 0.78745 1.00000
  Tm6 Tm 0.37689 0.06968 0.20864 1.00000
  Se1 Se 0.17192 0.82808 0.50000 1.00000
  Se2 Se 0.82808 0.17192 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33387 0.66613 0.00000 1.00000
  S2 S 0.66613 0.33387 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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