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Sr2VMoN5

Alexandria ALEX

Alex-ID: agm005163335 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2VMoN5
Alex-ID
agm005163335
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
258.53
ų
晶胞参数 a
3.2479
Å
晶胞参数 b
7.4553
Å
晶胞参数 c
10.9395
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.58
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2VMoN5
Sr
4.00 · 22.2%
V
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1006
eV/atom
形成能
-0.9572
eV/atom
校正后总能量
-143.4113
eV
原始总能量
-143.4113
eV

电子结构

间接带隙
0.9380
eV
直接带隙
1.1728
eV
费米能级态密度
-0.0588
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

Sr2VN3 MoN2

计算时间

2023-01-17 01:29:13.412019

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: agm005163335).

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 agm005163335
data_agm005163335
_cell_length_a     3.24790
_cell_length_b     7.45533
_cell_length_c     10.93947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.58126
_cell_volume       258.52959
_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 0.86707 0.73414 0.82010 1.00000
  Sr2 Sr 0.10581 0.21162 0.67900 1.00000
  Sr3 Sr 0.13293 0.26586 0.32010 1.00000
  Sr4 Sr 0.89419 0.78838 0.17900 1.00000
  V1 V 0.55773 0.11546 0.93752 1.00000
  V2 V 0.44227 0.88454 0.43752 1.00000
  Mo1 Mo 0.78583 0.57165 0.53282 1.00000
  Mo2 Mo 0.21417 0.42835 0.03282 1.00000
  N1 N 0.33473 0.66945 0.00327 1.00000
  N2 N 0.68168 0.36336 0.89312 1.00000
  N3 N 0.50061 0.00121 0.80008 1.00000
  N4 N 0.29378 0.58757 0.63882 1.00000
  N5 N 0.96020 0.92039 0.51923 1.00000
  N6 N 0.66527 0.33055 0.50327 1.00000
  N7 N 0.31832 0.63664 0.39312 1.00000
  N8 N 0.49939 0.99879 0.30008 1.00000
  N9 N 0.70622 0.41243 0.13882 1.00000
  N10 N 0.03980 0.07961 0.01923 1.00000
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