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SrPmWN3

Alexandria ALEX

Alex-ID: agm005030596 · 空间群: C2/m (#12)

基础信息

化学式
SrPmWN3
Alex-ID
agm005030596
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
189.40
ų
晶胞参数 a
3.9898
Å
晶胞参数 b
7.0851
Å
晶胞参数 c
7.2406
Å
α 角
104.71
°
β 角
90.00
°
γ 角
106.35
°

组成

元素组成(原子分数)
组成信息
化学式
SrPmWN3
Sr
2.00 · 16.7%
Pm
2.00 · 16.7%
W
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0890
eV/atom
形成能
-1.1333
eV/atom
校正后总能量
-100.1014
eV
原始总能量
-100.1014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1019
eV
费米能级态密度
3.7249
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_608_spg12

分解产物

Pm2WN4 Sr3WN4 PmN W

计算时间

2022-07-09 04:42:52.752241

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: agm005030596).

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 agm005030596
data_agm005030596
_cell_length_a     3.98985
_cell_length_b     7.08507
_cell_length_c     7.24062
_cell_angle_alpha  104.71169
_cell_angle_beta   90.00000
_cell_angle_gamma  106.35376
_cell_volume       189.39564
_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
  Sr1 Sr 0.35603 0.71206 0.92718 1.00000
  Sr2 Sr 0.64397 0.28794 0.07282 1.00000
  Pm1 Pm 0.65920 0.31841 0.57582 1.00000
  Pm2 Pm 0.34080 0.68159 0.42418 1.00000
  W1 W 0.99759 0.99519 0.30477 1.00000
  W2 W 0.00241 0.00481 0.69523 1.00000
  N1 N 0.85128 0.70257 0.18602 1.00000
  N2 N 0.84376 0.68753 0.65456 1.00000
  N3 N 0.50312 0.00624 0.28326 1.00000
  N4 N 0.15624 0.31247 0.34544 1.00000
  N5 N 0.49688 0.99376 0.71674 1.00000
  N6 N 0.14872 0.29743 0.81398 1.00000
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