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Sr2VWN5

Alexandria ALEX

Alex-ID: agm005162702 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2VWN5
Alex-ID
agm005162702
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
259.02
ų
晶胞参数 a
3.2340
Å
晶胞参数 b
7.4831
Å
晶胞参数 c
10.9621
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.48
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2VWN5
Sr
4.00 · 22.2%
V
2.00 · 11.1%
W
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0690
eV/atom
形成能
-1.0144
eV/atom
校正后总能量
-148.6858
eV
原始总能量
-148.6857
eV

电子结构

间接带隙
1.4064
eV
直接带隙
1.4852
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

SrN6 Sr3W5N12 Sr2VN3 VN

计算时间

2023-01-17 01:26:12.297505

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: agm005162702).

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 agm005162702
data_agm005162702
_cell_length_a     3.23399
_cell_length_b     7.48312
_cell_length_c     10.96206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.47923
_cell_volume       259.01808
_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 0.86687 0.73374 0.82098 1.00000
  Sr2 Sr 0.10560 0.21120 0.67637 1.00000
  Sr3 Sr 0.13313 0.26626 0.32099 1.00000
  Sr4 Sr 0.89440 0.78880 0.17637 1.00000
  V1 V 0.55780 0.11561 0.93665 1.00000
  V2 V 0.44220 0.88439 0.43665 1.00000
  W1 W 0.78675 0.57351 0.53195 1.00000
  W2 W 0.21325 0.42649 0.03195 1.00000
  N1 N 0.33498 0.66996 0.00331 1.00000
  N2 N 0.68211 0.36421 0.89522 1.00000
  N3 N 0.50108 0.00216 0.79997 1.00000
  N4 N 0.29387 0.58774 0.63971 1.00000
  N5 N 0.95799 0.91599 0.51979 1.00000
  N6 N 0.66502 0.33004 0.50331 1.00000
  N7 N 0.31789 0.63579 0.39522 1.00000
  N8 N 0.49892 0.99784 0.29997 1.00000
  N9 N 0.70613 0.41226 0.13971 1.00000
  N10 N 0.04201 0.08401 0.01979 1.00000
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