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Tm3SiSe2N3

Alexandria ALEX

Alex-ID: agm033261864 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tm3SiSe2N3
Alex-ID
agm033261864
元素数
4
位点数
54
空间群
R-3 (#148)
晶系
trigonal
体积
966.34
ų
晶胞参数 a
11.0869
Å
晶胞参数 b
11.0869
Å
晶胞参数 c
11.0869
Å
α 角
111.41
°
β 角
111.41
°
γ 角
111.41
°

组成

元素组成（原子分数）
组成信息
化学式
Tm3SiSe2N3
Tm
18.00 · 33.3%
Si
6.00 · 11.1%
Se
12.00 · 22.2%
N
18.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7819
eV/atom
校正后总能量
-394.2782
eV
原始总能量
-394.2782
eV

电子结构

间接带隙
2.2639
eV
直接带隙
2.2849
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D3_24_spg148

分解产物

Tm3SiSe2N3

计算时间

2024-09-05 03:06:25.158366

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: agm033261864).

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 agm033261864
data_agm033261864
_cell_length_a     11.08689
_cell_length_b     11.08689
_cell_length_c     11.08689
_cell_angle_alpha  111.41293
_cell_angle_beta   111.41293
_cell_angle_gamma  111.41293
_cell_volume       966.34482
_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 0.11751 0.96125 0.23908 1.00000
  Tm2 Tm 0.29341 0.67070 0.38466 1.00000
  Tm3 Tm 0.88249 0.03875 0.76092 1.00000
  Tm4 Tm 0.32930 0.61534 0.70659 1.00000
  Tm5 Tm 0.82058 0.54939 0.03592 1.00000
  Tm6 Tm 0.70659 0.32930 0.61534 1.00000
  Tm7 Tm 0.96125 0.23908 0.11751 1.00000
  Tm8 Tm 0.03875 0.76092 0.88249 1.00000
  Tm9 Tm 0.45061 0.96408 0.17942 1.00000
  Tm10 Tm 0.38466 0.29341 0.67070 1.00000
  Tm11 Tm 0.54939 0.03592 0.82058 1.00000
  Tm12 Tm 0.23908 0.11751 0.96125 1.00000
  Tm13 Tm 0.03592 0.82058 0.54939 1.00000
  Tm14 Tm 0.61534 0.70659 0.32930 1.00000
  Tm15 Tm 0.17942 0.45061 0.96408 1.00000
  Tm16 Tm 0.76092 0.88249 0.03875 1.00000
  Tm17 Tm 0.96408 0.17942 0.45061 1.00000
  Tm18 Tm 0.67070 0.38466 0.29341 1.00000
  Si1 Si 0.29189 0.39187 0.20568 1.00000
  Si2 Si 0.60813 0.79432 0.70811 1.00000
  Si3 Si 0.39187 0.20568 0.29189 1.00000
  Si4 Si 0.79432 0.70811 0.60813 1.00000
  Si5 Si 0.20568 0.29189 0.39187 1.00000
  Si6 Si 0.70811 0.60813 0.79432 1.00000
  Se1 Se 0.29152 0.87259 0.83211 1.00000
  Se2 Se 0.83211 0.29152 0.87259 1.00000
  Se3 Se 0.01454 0.46305 0.68439 1.00000
  Se4 Se 0.68439 0.01454 0.46305 1.00000
  Se5 Se 0.53695 0.31561 0.98546 1.00000
  Se6 Se 0.31561 0.98546 0.53695 1.00000
  Se7 Se 0.12741 0.16789 0.70848 1.00000
  Se8 Se 0.16789 0.70848 0.12741 1.00000
  Se9 Se 0.70848 0.12741 0.16789 1.00000
  Se10 Se 0.46305 0.68439 0.01454 1.00000
  Se11 Se 0.98546 0.53695 0.31561 1.00000
  Se12 Se 0.87259 0.83211 0.29152 1.00000
  N1 N 0.43520 0.78188 0.63948 1.00000
  N2 N 0.75661 0.98871 0.88309 1.00000
  N3 N 0.23117 0.41833 0.33208 1.00000
  N4 N 0.24339 0.01129 0.11691 1.00000
  N5 N 0.11691 0.24339 0.01129 1.00000
  N6 N 0.76883 0.58167 0.66792 1.00000
  N7 N 0.01129 0.11691 0.24339 1.00000
  N8 N 0.98871 0.88309 0.75661 1.00000
  N9 N 0.41833 0.33208 0.23117 1.00000
  N10 N 0.88309 0.75661 0.98871 1.00000
  N11 N 0.58167 0.66792 0.76883 1.00000
  N12 N 0.21812 0.36052 0.56480 1.00000
  N13 N 0.78188 0.63948 0.43520 1.00000
  N14 N 0.66792 0.76883 0.58167 1.00000
  N15 N 0.56480 0.21812 0.36052 1.00000
  N16 N 0.33208 0.23117 0.41833 1.00000
  N17 N 0.36052 0.56480 0.21812 1.00000
  N18 N 0.63948 0.43520 0.78188 1.00000
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