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TmWN3

Alexandria ALEX

Alex-ID: agm057599178 · 空间群: C2/c (#15)

基础信息

化学式
TmWN3
Alex-ID
agm057599178
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
289.72
ų
晶胞参数 a
7.1387
Å
晶胞参数 b
7.1387
Å
晶胞参数 c
5.8776
Å
α 角
79.64
°
β 角
79.64
°
γ 角
86.51
°

组成

元素组成(原子分数)
组成信息
化学式
TmWN3
Tm
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-1.2257
eV/atom
校正后总能量
-189.6421
eV
原始总能量
-189.6421
eV

电子结构

间接带隙
2.1446
eV
直接带隙
2.1614
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_59_spg15

分解产物

TmWN3

计算时间

2024-10-27 07:47:08.312151

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: agm057599178).

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 agm057599178
data_agm057599178
_cell_length_a     7.13873
_cell_length_b     7.13873
_cell_length_c     5.87761
_cell_angle_alpha  79.63897
_cell_angle_beta   79.63897
_cell_angle_gamma  86.50965
_cell_volume       289.71723
_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 0.28816 0.71184 0.75000 1.00000
  Tm2 Tm 0.71184 0.28816 0.25000 1.00000
  Tm3 Tm 0.90823 0.09177 0.75000 1.00000
  Tm4 Tm 0.09177 0.90823 0.25000 1.00000
  W1 W 0.38757 0.21005 0.78418 1.00000
  W2 W 0.78995 0.61243 0.71582 1.00000
  W3 W 0.61243 0.78995 0.21582 1.00000
  W4 W 0.21005 0.38757 0.28418 1.00000
  N1 N 0.21536 0.01245 0.85681 1.00000
  N2 N 0.98755 0.78464 0.64319 1.00000
  N3 N 0.78464 0.98755 0.14319 1.00000
  N4 N 0.01245 0.21536 0.35681 1.00000
  N5 N 0.61516 0.13298 0.63509 1.00000
  N6 N 0.86702 0.38484 0.86491 1.00000
  N7 N 0.38484 0.86702 0.36491 1.00000
  N8 N 0.13298 0.61516 0.13509 1.00000
  N9 N 0.41690 0.29846 0.06764 1.00000
  N10 N 0.70154 0.58310 0.43236 1.00000
  N11 N 0.58310 0.70154 0.93236 1.00000
  N12 N 0.29846 0.41690 0.56764 1.00000
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