Hf2Sc2Mn22H

Alexandria ALEX

Alex-ID: agm006403595 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Hf2Sc2Mn22H

Alex-ID

agm006403595

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

331.30

Å³

晶胞参数 a

6.4030

晶胞参数 b

6.4030

晶胞参数 c

11.8826

α 角

88.47

β 角

91.53

γ 角

137.13

组成

元素组成（原子分数）

组成信息

化学式

Hf2Sc2Mn22H

2.00 · 7.4%

22.00 · 81.5%

1.00 · 3.7%

能量与稳定性

凸包上方能量

0.0863

eV/atom

形成能

-0.0377

eV/atom

校正后总能量

-238.5579

原始总能量

-238.5579

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

30.1523

总磁矩

1.9677

μB

其他信息

原型 ID

AB2C2D22_0_spg8

分解产物

Hf3ScMn8 HfSc3Mn8 ScH2 Mn

计算时间

2025-05-27 15:33:00

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: agm006403595).

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 agm006403595
data_agm006403595
_cell_length_a     6.40296
_cell_length_b     6.40296
_cell_length_c     11.88257
_cell_angle_alpha  88.47443
_cell_angle_beta   91.52557
_cell_angle_gamma  137.12885
_cell_volume       331.30486
_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 0.67470 0.32530 0.67775 1.00000
  Hf2 Hf 0.18245 0.81755 0.18168 1.00000
  Sc1 Sc 0.99660 0.00340 0.99562 1.00000
  Sc2 Sc 0.49588 0.50412 0.49693 1.00000
  Mn1 Mn 0.61075 0.38925 0.89192 1.00000
  Mn2 Mn 0.11679 0.88321 0.39476 1.00000
  Mn3 Mn 0.88909 0.11091 0.61477 1.00000
  Mn4 Mn 0.39468 0.60532 0.11304 1.00000
  Mn5 Mn 0.08556 0.91444 0.58649 1.00000
  Mn6 Mn 0.60352 0.39648 0.10299 1.00000
  Mn7 Mn 0.38859 0.61141 0.89057 1.00000
  Mn8 Mn 0.89863 0.10137 0.39753 1.00000
  Mn9 Mn 0.23386 0.25551 0.75505 1.00000
  Mn10 Mn 0.74257 0.74709 0.25905 1.00000
  Mn11 Mn 0.74449 0.76614 0.75505 1.00000
  Mn12 Mn 0.25291 0.25743 0.25905 1.00000
  Mn13 Mn 0.01075 0.49665 0.49410 1.00000
  Mn14 Mn 0.50938 0.99996 0.99284 1.00000
  Mn15 Mn 0.50335 0.98925 0.49410 1.00000
  Mn16 Mn 0.00004 0.49062 0.99284 1.00000
  Mn17 Mn 0.31352 0.68648 0.67850 1.00000
  Mn18 Mn 0.82090 0.17910 0.17992 1.00000
  Mn19 Mn 0.17690 0.82310 0.81641 1.00000
  Mn20 Mn 0.68410 0.31590 0.31877 1.00000
  Mn21 Mn 0.82842 0.17158 0.83188 1.00000
  Mn22 Mn 0.33685 0.66315 0.33383 1.00000
  H1 H 0.49605 0.50395 0.99535 1.00000

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