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Mn18Co11B8

Alexandria ALEX

Alex-ID: agm008293664 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mn18Co11B8
Alex-ID
agm008293664
元素数
3
位点数
74
空间群
P4/mbm (#127)
晶系
tetragonal
体积
771.13
ų
晶胞参数 a
16.3808
Å
晶胞参数 b
16.3808
Å
晶胞参数 c
2.8738
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
Mn18Co11B8
Mn
36.00 · 48.6%
Co
22.00 · 29.7%
B
16.00 · 21.6%

能量与稳定性

凸包上方能量
0.2248
eV/atom
形成能
-0.0328
eV/atom
校正后总能量
-596.0922
eV
原始总能量
-596.0923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
70.6206
总磁矩
109.3586
μB

其他信息

原型 ID

A8B11C18_1_spg127

分解产物

Mn3Co2 Mn2B Co

计算时间

2024-06-24 11:52:53.686389

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: agm008293664).

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 agm008293664
data_agm008293664
_cell_length_a     16.38082
_cell_length_b     16.38082
_cell_length_c     2.87380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       771.13135
_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 0.25809 0.06591 0.50000 1.00000
  Mn2 Mn 0.74191 0.93409 0.50000 1.00000
  Mn3 Mn 0.06591 0.74191 0.50000 1.00000
  Mn4 Mn 0.75809 0.43409 0.50000 1.00000
  Mn5 Mn 0.93409 0.25809 0.50000 1.00000
  Mn6 Mn 0.24191 0.56591 0.50000 1.00000
  Mn7 Mn 0.56591 0.75809 0.50000 1.00000
  Mn8 Mn 0.43409 0.24191 0.50000 1.00000
  Mn9 Mn 0.06213 0.31780 0.50000 1.00000
  Mn10 Mn 0.93787 0.68220 0.50000 1.00000
  Mn11 Mn 0.31780 0.93787 0.50000 1.00000
  Mn12 Mn 0.56213 0.18220 0.50000 1.00000
  Mn13 Mn 0.68220 0.06213 0.50000 1.00000
  Mn14 Mn 0.43787 0.81780 0.50000 1.00000
  Mn15 Mn 0.81780 0.56213 0.50000 1.00000
  Mn16 Mn 0.18220 0.43787 0.50000 1.00000
  Mn17 Mn 0.10394 0.05547 0.50000 1.00000
  Mn18 Mn 0.89606 0.94453 0.50000 1.00000
  Mn19 Mn 0.05547 0.89606 0.50000 1.00000
  Mn20 Mn 0.60394 0.44453 0.50000 1.00000
  Mn21 Mn 0.94453 0.10394 0.50000 1.00000
  Mn22 Mn 0.39606 0.55547 0.50000 1.00000
  Mn23 Mn 0.55547 0.60394 0.50000 1.00000
  Mn24 Mn 0.44453 0.39606 0.50000 1.00000
  Mn25 Mn 0.07507 0.57507 0.50000 1.00000
  Mn26 Mn 0.92493 0.42493 0.50000 1.00000
  Mn27 Mn 0.57507 0.92493 0.50000 1.00000
  Mn28 Mn 0.42493 0.07507 0.50000 1.00000
  Mn29 Mn 0.18471 0.20155 0.50000 1.00000
  Mn30 Mn 0.81529 0.79845 0.50000 1.00000
  Mn31 Mn 0.20155 0.81529 0.50000 1.00000
  Mn32 Mn 0.68471 0.29845 0.50000 1.00000
  Mn33 Mn 0.79845 0.18471 0.50000 1.00000
  Mn34 Mn 0.31529 0.70155 0.50000 1.00000
  Mn35 Mn 0.70155 0.68471 0.50000 1.00000
  Mn36 Mn 0.29845 0.31529 0.50000 1.00000
  Co1 Co 0.05555 0.17766 0.00000 1.00000
  Co2 Co 0.94445 0.82234 0.00000 1.00000
  Co3 Co 0.17766 0.94445 0.00000 1.00000
  Co4 Co 0.55555 0.32234 0.00000 1.00000
  Co5 Co 0.82234 0.05555 0.00000 1.00000
  Co6 Co 0.44445 0.67766 0.00000 1.00000
  Co7 Co 0.67766 0.55555 0.00000 1.00000
  Co8 Co 0.32234 0.44445 0.00000 1.00000
  Co9 Co 0.17460 0.67460 0.00000 1.00000
  Co10 Co 0.82540 0.32540 0.00000 1.00000
  Co11 Co 0.67460 0.82540 0.00000 1.00000
  Co12 Co 0.32540 0.17460 0.00000 1.00000
  Co13 Co 0.68006 0.18006 0.00000 1.00000
  Co14 Co 0.31994 0.81994 0.00000 1.00000
  Co15 Co 0.18006 0.31994 0.00000 1.00000
  Co16 Co 0.81994 0.68006 0.00000 1.00000
  Co17 Co 0.55752 0.05752 0.00000 1.00000
  Co18 Co 0.44248 0.94248 0.00000 1.00000
  Co19 Co 0.05752 0.44248 0.00000 1.00000
  Co20 Co 0.94248 0.55752 0.00000 1.00000
  Co21 Co 0.00000 0.00000 0.00000 1.00000
  Co22 Co 0.50000 0.50000 0.00000 1.00000
  B1 B 0.17706 0.11030 0.00000 1.00000
  B2 B 0.82294 0.88970 0.00000 1.00000
  B3 B 0.11030 0.82294 0.00000 1.00000
  B4 B 0.67706 0.38970 0.00000 1.00000
  B5 B 0.88970 0.17706 0.00000 1.00000
  B6 B 0.32294 0.61030 0.00000 1.00000
  B7 B 0.61030 0.67706 0.00000 1.00000
  B8 B 0.38970 0.32294 0.00000 1.00000
  B9 B 0.34364 0.03115 0.00000 1.00000
  B10 B 0.65636 0.96885 0.00000 1.00000
  B11 B 0.03115 0.65636 0.00000 1.00000
  B12 B 0.84364 0.46885 0.00000 1.00000
  B13 B 0.96885 0.34364 0.00000 1.00000
  B14 B 0.15636 0.53115 0.00000 1.00000
  B15 B 0.53115 0.84364 0.00000 1.00000
  B16 B 0.46885 0.15636 0.00000 1.00000
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