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MnCr10Mo

Alexandria ALEX

Alex-ID: agm024178631 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式
MnCr10Mo
Alex-ID
agm024178631
元素数
3
位点数
12
空间群
Pmmm (#47)
晶系
orthorhombic
体积
155.73
ų
晶胞参数 a
4.0509
Å
晶胞参数 b
4.7008
Å
晶胞参数 c
8.1781
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
MnCr10Mo
Mn
1.00 · 8.3%
Cr
10.00 · 83.3%
Mo
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.4256
eV/atom
形成能
0.4083
eV/atom
校正后总能量
-111.3354
eV
原始总能量
-111.3354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
10.8864
总磁矩
3.1255
μB

其他信息

原型 ID

ABC10_0_spg47

分解产物

MnCr15 Mo Mn2Mo

计算时间

2024-08-13 18:52:52.506478

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: agm024178631).

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 agm024178631
data_agm024178631
_cell_length_a     4.05090
_cell_length_b     4.70083
_cell_length_c     8.17815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.73319
_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 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.33377 1.00000
  Cr2 Cr 0.00000 0.00000 0.83242 1.00000
  Cr3 Cr 0.00000 0.00000 0.16758 1.00000
  Cr4 Cr 0.00000 0.50000 0.66623 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Cr6 Cr 0.50000 0.00000 0.00000 1.00000
  Cr7 Cr 0.50000 0.74908 0.24840 1.00000
  Cr8 Cr 0.50000 0.25092 0.75160 1.00000
  Cr9 Cr 0.50000 0.25092 0.24840 1.00000
  Cr10 Cr 0.50000 0.74908 0.75160 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
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