Hf4MnAs

Alexandria ALEX

Alex-ID: agm003746052 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Hf4MnAs

Alex-ID

agm003746052

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

250.01

Å³

晶胞参数 a

6.3421

晶胞参数 b

6.4113

晶胞参数 c

6.1576

α 角

90.00

β 角

86.91

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf4MnAs

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.3526

eV/atom

形成能

-0.1440

eV/atom

校正后总能量

-108.9931

原始总能量

-108.9931

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

7.8763

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_116_spg14

分解产物

Hf3As HfMn2 Hf

计算时间

2022-04-18 16:42:48.967913

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: agm003746052).

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

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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 agm003746052
data_agm003746052
_cell_length_a     6.34210
_cell_length_b     6.41127
_cell_length_c     6.15764
_cell_angle_alpha  90.00000
_cell_angle_beta   86.90782
_cell_angle_gamma  90.00000
_cell_volume       250.01103
_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 0.84463 0.64726 0.15770 1.00000
  Hf2 Hf 0.65537 0.14726 0.84230 1.00000
  Hf3 Hf 0.34579 0.32867 0.36741 1.00000
  Hf4 Hf 0.15421 0.82867 0.63259 1.00000
  Hf5 Hf 0.15537 0.35274 0.84230 1.00000
  Hf6 Hf 0.34463 0.85274 0.15770 1.00000
  Hf7 Hf 0.65421 0.67133 0.63259 1.00000
  Hf8 Hf 0.84579 0.17133 0.36741 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000

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