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ScMn3VNi8

Alexandria ALEX

Alex-ID: agm010729360 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
ScMn3VNi8
Alex-ID
agm010729360
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
162.12
ų
晶胞参数 a
6.3273
Å
晶胞参数 b
6.3273
Å
晶胞参数 c
6.3273
Å
α 角
136.43
°
β 角
97.80
°
γ 角
98.03
°

组成

元素组成（原子分数）
组成信息
化学式
ScMn3VNi8
Sc
1.00 · 7.7%
Mn
3.00 · 23.1%
V
1.00 · 7.7%
Ni
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0696
eV/atom
形成能
-0.1795
eV/atom
校正后总能量
-91.5636
eV
原始总能量
-91.5636
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
12.0301
总磁矩
11.1523
μB

其他信息

原型 ID

ABC3D8_52_spg44

分解产物

MnV VNi3 Mn3Ni5 ScNi2

计算时间

2024-06-27 11:52:06.976104

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: agm010729360).

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 agm010729360
data_agm010729360
_cell_length_a     6.32730
_cell_length_b     6.32730
_cell_length_c     6.32730
_cell_angle_alpha  136.43112
_cell_angle_beta   97.79936
_cell_angle_gamma  98.03333
_cell_volume       162.12081
_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
  Sc1 Sc 0.00542 0.00542 0.00000 1.00000
  Mn1 Mn 0.34540 0.99938 0.34602 1.00000
  Mn2 Mn 0.65336 0.99938 0.65398 1.00000
  Mn3 Mn 0.36433 0.36433 0.00000 1.00000
  V1 V 0.63229 0.63229 0.00000 1.00000
  Ni1 Ni 0.79548 0.49964 0.29584 1.00000
  Ni2 Ni 0.20379 0.49964 0.70416 1.00000
  Ni3 Ni 0.77566 0.27566 0.50000 1.00000
  Ni4 Ni 0.22455 0.72455 0.50000 1.00000
  Ni5 Ni 0.99858 0.99932 0.49804 1.00000
  Ni6 Ni 0.99858 0.50055 0.99927 1.00000
  Ni7 Ni 0.50128 0.50055 0.50196 1.00000
  Ni8 Ni 0.50128 0.99932 0.00073 1.00000
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