Hf4Zr2In3

Alexandria ALEX

Alex-ID: agm005643241 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Hf4Zr2In3

Alex-ID

agm005643241

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

203.19

Å³

晶胞参数 a

3.1813

晶胞参数 b

5.5950

晶胞参数 c

13.2840

α 角

64.84

β 角

90.00

γ 角

106.52

组成

元素组成（原子分数）

组成信息

化学式

Hf4Zr2In3

4.00 · 44.4%

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.1189

eV/atom

形成能

-0.0809

eV/atom

校正后总能量

-65.9475

原始总能量

-65.9475

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.8661

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_845_spg12

分解产物

Hf5ZrIn2 Hf3In ZrIn

计算时间

2023-06-29 08:00:15.474904

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: agm005643241).

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 agm005643241
data_agm005643241
_cell_length_a     3.18127
_cell_length_b     5.59498
_cell_length_c     13.28401
_cell_angle_alpha  64.84429
_cell_angle_beta   90.00000
_cell_angle_gamma  106.51683
_cell_volume       203.18830
_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 0.65395 0.30790 0.11166 1.00000
  Hf2 Hf 0.99993 0.99986 0.67009 1.00000
  Hf3 Hf 0.00007 0.00014 0.32991 1.00000
  Hf4 Hf 0.34605 0.69210 0.88834 1.00000
  Zr1 Zr 0.32183 0.64365 0.21960 1.00000
  Zr2 Zr 0.67817 0.35635 0.78040 1.00000
  In1 In 0.33432 0.66863 0.55653 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.66568 0.33137 0.44347 1.00000

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