Hf2CrFe(BRu2)2

Alexandria ALEX

Alex-ID: agm011317876 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Hf2CrFe(BRu2)2

Alex-ID

agm011317876

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

256.34

Å³

晶胞参数 a

9.1899

晶胞参数 b

9.1899

晶胞参数 c

3.0352

α 角

90.00

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

Hf2CrFe(BRu2)2

4.00 · 20.0%

2.00 · 10.0%

4.00 · 20.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-0.5532

eV/atom

校正后总能量

-187.9659

原始总能量

-187.9659

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

11.0605

总磁矩

0.7760

μB

其他信息

原型 ID

ABC2D2E4_44_spg127

分解产物

HfFeBRu2 Hf2FeB2Ru5 Cr5B3 HfRu Fe

计算时间

2024-04-21 07:47:41.903921

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: agm011317876).

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 agm011317876
data_agm011317876
_cell_length_a     9.18990
_cell_length_b     9.18990
_cell_length_c     3.03523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.33792
_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 0.67419 0.17419 0.00000 1.00000
  Hf2 Hf 0.32581 0.82581 0.00000 1.00000
  Hf3 Hf 0.17419 0.32581 0.00000 1.00000
  Hf4 Hf 0.82581 0.67419 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  B1 B 0.11485 0.61485 0.00000 1.00000
  B2 B 0.88515 0.38515 0.00000 1.00000
  B3 B 0.61485 0.88515 0.00000 1.00000
  B4 B 0.38515 0.11485 0.00000 1.00000
  Ru1 Ru 0.56554 0.71791 0.50000 1.00000
  Ru2 Ru 0.43446 0.28209 0.50000 1.00000
  Ru3 Ru 0.06554 0.78209 0.50000 1.00000
  Ru4 Ru 0.93446 0.21791 0.50000 1.00000
  Ru5 Ru 0.28209 0.56554 0.50000 1.00000
  Ru6 Ru 0.71791 0.43446 0.50000 1.00000
  Ru7 Ru 0.21791 0.06554 0.50000 1.00000
  Ru8 Ru 0.78209 0.93446 0.50000 1.00000

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