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HfMn11B

Alexandria ALEX

Alex-ID: agm005697779 · 空间群: C2/m (#12)

基础信息

化学式
HfMn11B
Alex-ID
agm005697779
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
145.62
ų
晶胞参数 a
4.4522
Å
晶胞参数 b
6.2021
Å
晶胞参数 c
6.0416
Å
α 角
82.71
°
β 角
68.38
°
γ 角
69.87
°

组成

元素组成(原子分数)
组成信息
化学式
HfMn11B
Hf
1.00 · 7.7%
Mn
11.00 · 84.6%
B
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0528
eV/atom
形成能
-0.0981
eV/atom
校正后总能量
-118.7719
eV
原始总能量
-118.7719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
15.4080
总磁矩
0.8950
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Mn2B HfMn2 Mn

计算时间

2023-06-29 14:41:48.232814

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: agm005697779).

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 agm005697779
data_agm005697779
_cell_length_a     4.45224
_cell_length_b     6.20209
_cell_length_c     6.04164
_cell_angle_alpha  82.71403
_cell_angle_beta   68.37916
_cell_angle_gamma  69.86756
_cell_volume       145.61506
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.29581 0.22594 0.21160 1.00000
  Mn2 Mn 0.70419 0.77406 0.78840 1.00000
  Mn3 Mn 0.49259 0.77406 0.21160 1.00000
  Mn4 Mn 0.50741 0.22594 0.78840 1.00000
  Mn5 Mn 0.36994 0.63720 0.64624 1.00000
  Mn6 Mn 0.63006 0.36280 0.35376 1.00000
  Mn7 Mn 0.98381 0.36280 0.64624 1.00000
  Mn8 Mn 0.01619 0.63720 0.35376 1.00000
  Mn9 Mn 0.00000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Mn11 Mn 0.00000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
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