Hf2MnH12

Alexandria ALEX

Alex-ID: agm090073052 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

Hf2MnH12

Alex-ID

agm090073052

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

228.53

Å³

晶胞参数 a

5.3924

晶胞参数 b

5.3761

晶胞参数 c

7.8868

α 角

91.77

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

Hf2MnH12

4.00 · 13.3%

2.00 · 6.7%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0901

eV/atom

形成能

-0.1978

eV/atom

校正后总能量

-141.8395

原始总能量

-141.8395

电子结构

间接带隙

0.1066

直接带隙

0.2291

费米能级态密度

0.9575

总磁矩

1.9999

μB

其他信息

原型 ID

AB2C12_294_spg3

分解产物

Hf4H15 HfMnH5 H2

计算时间

2025-05-28 23:48:02

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: agm090073052).

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 agm090073052
data_agm090073052
_cell_length_a     5.39240
_cell_length_b     5.37610
_cell_length_c     7.88683
_cell_angle_alpha  91.77188
_cell_angle_beta   90.00197
_cell_angle_gamma  90.00036
_cell_volume       228.53077
_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 0.69688 0.69797 0.82053 1.00000
  Hf2 Hf 0.28147 0.28301 0.82459 1.00000
  Hf3 Hf 0.69689 0.30203 0.17947 1.00000
  Hf4 Hf 0.28149 0.71699 0.17541 1.00000
  Mn1 Mn 0.99136 1.00000 1.00000 1.00000
  Mn2 Mn 0.56845 0.49998 0.50000 1.00000
  H1 H 0.98421 0.98521 0.79059 1.00000
  H2 H 0.11014 0.14305 0.59824 1.00000
  H3 H 0.98917 0.69739 0.00210 1.00000
  H4 H 0.35288 0.42104 0.35961 1.00000
  H5 H 0.48342 0.98802 0.74286 1.00000
  H6 H 0.68929 0.00001 0.99999 1.00000
  H7 H 0.35387 0.36994 0.09498 1.00000
  H8 H 0.62283 0.63953 0.09246 1.00000
  H9 H 0.20839 0.23290 0.55639 1.00000
  H10 H 0.74573 0.73180 0.57041 1.00000
  H11 H 0.64870 0.35370 0.66702 1.00000
  H12 H 0.48347 0.01196 0.25713 1.00000
  H13 H 0.35285 0.57892 0.64037 1.00000
  H14 H 0.62282 0.36047 0.90754 1.00000
  H15 H 0.74574 0.26818 0.42959 1.00000
  H16 H 0.11027 0.85702 0.40176 1.00000
  H17 H 0.00088 0.49293 0.75185 1.00000
  H18 H 0.64869 0.64628 0.33299 1.00000
  H19 H 0.20850 0.76712 0.44361 1.00000
  H20 H 0.98423 0.01479 0.20941 1.00000
  H21 H 0.29345 1.00000 0.00000 1.00000
  H22 H 0.35386 0.63006 0.90501 1.00000
  H23 H 0.98917 0.30262 0.99791 1.00000
  H24 H 0.00089 0.50708 0.24816 1.00000

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