导航

HEAS Data Platform · 材料科学计算数据库

Mn5Be2GaW2

Alexandria ALEX

Alex-ID: agm005140944 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mn5Be2GaW2
Alex-ID
agm005140944
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
233.21
ų
晶胞参数 a
3.1163
Å
晶胞参数 b
8.6508
Å
晶胞参数 c
8.6508
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mn5Be2GaW2
Mn
10.00 · 50.0%
Be
4.00 · 20.0%
Ga
2.00 · 10.0%
W
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1363
eV/atom
形成能
-0.0169
eV/atom
校正后总能量
-164.8091
eV
原始总能量
-164.8091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
13.4444
总磁矩
11.9836
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

MnGa2 Mn4Be3 Mn2W Be2W

计算时间

2022-07-14 15:39:38.446622

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: agm005140944).

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 agm005140944
data_agm005140944
_cell_length_a     3.11631
_cell_length_b     8.65082
_cell_length_c     8.65082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.21405
_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
  Mn1 Mn 0.50000 0.21336 0.06754 1.00000
  Mn2 Mn 0.50000 0.78664 0.93246 1.00000
  Mn3 Mn 0.50000 0.06754 0.78664 1.00000
  Mn4 Mn 0.50000 0.71336 0.43246 1.00000
  Mn5 Mn 0.50000 0.93246 0.21336 1.00000
  Mn6 Mn 0.50000 0.28664 0.56754 1.00000
  Mn7 Mn 0.50000 0.56754 0.71336 1.00000
  Mn8 Mn 0.50000 0.43246 0.28664 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.12156 0.62156 1.00000
  Be2 Be 0.00000 0.87844 0.37844 1.00000
  Be3 Be 0.00000 0.62156 0.87844 1.00000
  Be4 Be 0.00000 0.37844 0.12156 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.67392 0.17392 1.00000
  W2 W 0.00000 0.32608 0.82608 1.00000
  W3 W 0.00000 0.17392 0.32608 1.00000
  W4 W 0.00000 0.82608 0.67392 1.00000
获取直接链接