Mn6CrCo

Alexandria ALEX

Alex-ID: agm005809577 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Mn6CrCo

Alex-ID

agm005809577

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

372.00

Å³

晶胞参数 a

5.6330

晶胞参数 b

6.4103

晶胞参数 c

11.4683

α 角

90.00

β 角

90.00

γ 角

116.06

组成

元素组成（原子分数）

组成信息

化学式

Mn6CrCo

24.00 · 75.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.1049

eV/atom

形成能

0.0857

eV/atom

校正后总能量

-284.3143

原始总能量

-284.3143

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

44.8670

总磁矩

34.4266

μB

其他信息

原型 ID

ABC6_18_spg65

分解产物

Mn2CrCo Mn

计算时间

2023-07-24 21:07:27.910372

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: agm005809577).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005809577
data_agm005809577
_cell_length_a     5.63304
_cell_length_b     6.41034
_cell_length_c     11.46825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.06380
_cell_volume       372.00192
_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 0.25063 0.50125 0.74831 1.00000
  Mn2 Mn 0.37608 0.25278 0.87391 1.00000
  Mn3 Mn 0.62392 0.74722 0.87391 1.00000
  Mn4 Mn 0.74937 0.49875 0.74831 1.00000
  Mn5 Mn 0.87670 0.25278 0.87391 1.00000
  Mn6 Mn 0.12330 0.74722 0.87391 1.00000
  Mn7 Mn 0.50000 0.00000 0.50000 1.00000
  Mn8 Mn 0.62328 0.74975 0.62438 1.00000
  Mn9 Mn 0.87353 0.25025 0.62438 1.00000
  Mn10 Mn 0.25063 0.50125 0.25169 1.00000
  Mn11 Mn 0.37672 0.25025 0.37562 1.00000
  Mn12 Mn 0.62328 0.74975 0.37562 1.00000
  Mn13 Mn 0.74937 0.49875 0.25169 1.00000
  Mn14 Mn 0.87353 0.25025 0.37562 1.00000
  Mn15 Mn 0.12647 0.74975 0.37562 1.00000
  Mn16 Mn 0.50000 0.00000 0.00000 1.00000
  Mn17 Mn 0.62392 0.74722 0.12609 1.00000
  Mn18 Mn 0.87670 0.25278 0.12609 1.00000
  Mn19 Mn 0.00000 0.00000 0.50000 1.00000
  Mn20 Mn 0.12647 0.74975 0.62438 1.00000
  Mn21 Mn 0.37672 0.25025 0.62438 1.00000
  Mn22 Mn 0.00000 0.00000 0.00000 1.00000
  Mn23 Mn 0.12330 0.74722 0.12609 1.00000
  Mn24 Mn 0.37608 0.25278 0.12609 1.00000
  Cr1 Cr 0.24760 0.49519 0.50000 1.00000
  Cr2 Cr 0.75240 0.50481 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.74957 1.00000
  Cr4 Cr 0.00000 0.00000 0.25043 1.00000
  Co1 Co 0.24889 0.49778 0.00000 1.00000
  Co2 Co 0.75111 0.50222 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.75160 1.00000
  Co4 Co 0.50000 0.00000 0.24840 1.00000

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