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TmPa(WN3)2

Alexandria ALEX

Alex-ID: agm004980552 · 空间群: C2/c (#15)

基础信息

化学式
TmPa(WN3)2
Alex-ID
agm004980552
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
286.48
ų
晶胞参数 a
6.0127
Å
晶胞参数 b
7.0848
Å
晶胞参数 c
7.0848
Å
α 角
82.56
°
β 角
77.45
°
γ 角
77.45
°

组成

元素组成(原子分数)
组成信息
化学式
TmPa(WN3)2
Tm
2.00 · 10.0%
Pa
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1015
eV/atom
形成能
-1.1967
eV/atom
校正后总能量
-199.1173
eV
原始总能量
-199.1173
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
8.5437
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

Pa6WN12 W2N3 TmWN3 WN

计算时间

2022-07-29 02:02:57.152378

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: agm004980552).

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 agm004980552
data_agm004980552
_cell_length_a     6.01273
_cell_length_b     7.08482
_cell_length_c     7.08482
_cell_angle_alpha  82.55735
_cell_angle_beta   77.44800
_cell_angle_gamma  77.44800
_cell_volume       286.47727
_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 0.25000 0.91394 0.08606 1.00000
  Tm2 Tm 0.75000 0.08606 0.91394 1.00000
  Pa1 Pa 0.25000 0.31436 0.68564 1.00000
  Pa2 Pa 0.75000 0.68564 0.31436 1.00000
  W1 W 0.23382 0.80117 0.60697 1.00000
  W2 W 0.26618 0.39303 0.19883 1.00000
  W3 W 0.76618 0.19883 0.39303 1.00000
  W4 W 0.73382 0.60697 0.80117 1.00000
  N1 N 0.14692 0.00295 0.77369 1.00000
  N2 N 0.35308 0.22631 0.99705 1.00000
  N3 N 0.85308 0.99705 0.22631 1.00000
  N4 N 0.64692 0.77369 0.00295 1.00000
  N5 N 0.38587 0.88195 0.36332 1.00000
  N6 N 0.11413 0.63668 0.11805 1.00000
  N7 N 0.61413 0.11805 0.63668 1.00000
  N8 N 0.88587 0.36332 0.88195 1.00000
  N9 N 0.98554 0.66971 0.59968 1.00000
  N10 N 0.51446 0.40032 0.33029 1.00000
  N11 N 0.01446 0.33029 0.40032 1.00000
  N12 N 0.48554 0.59968 0.66971 1.00000
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