Ho14(GaFe)3

Alexandria ALEX

Alex-ID: agm008229754 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Ho14(GaFe)3

Alex-ID

agm008229754

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

1,976.20

Å³

晶胞参数 a

9.3879

晶胞参数 b

9.3879

晶胞参数 c

22.4232

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

Ho14(GaFe)3

56.00 · 70.0%

12.00 · 15.0%

能量与稳定性

凸包上方能量

0.0261

eV/atom

形成能

-0.2025

eV/atom

校正后总能量

-410.5002

原始总能量

-410.5002

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

78.5841

总磁矩

0.0007

μB

其他信息

原型 ID

A3B3C14_2_spg137

分解产物

Ho3Fe Ho3Ga2 Ho

计算时间

2024-05-29 07:55:35.440026

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: agm008229754).

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 agm008229754
data_agm008229754
_cell_length_a     9.38786
_cell_length_b     9.38786
_cell_length_c     22.42324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1976.20363
_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
  Ho1 Ho 0.00000 0.68742 0.21383 1.00000
  Ho2 Ho 0.00000 0.80683 0.73577 1.00000
  Ho3 Ho 0.00000 0.19317 0.73577 1.00000
  Ho4 Ho 0.18239 0.68823 0.35409 1.00000
  Ho5 Ho 0.31177 0.18239 0.64591 1.00000
  Ho6 Ho 0.68950 0.68950 0.00000 1.00000
  Ho7 Ho 0.18823 0.68239 0.85409 1.00000
  Ho8 Ho 0.68239 0.18823 0.14591 1.00000
  Ho9 Ho 0.50000 0.69317 0.76423 1.00000
  Ho10 Ho 0.31258 0.00000 0.78617 1.00000
  Ho11 Ho 0.50000 0.50000 0.89486 1.00000
  Ho12 Ho 0.81761 0.31177 0.35409 1.00000
  Ho13 Ho 0.50000 0.81258 0.28617 1.00000
  Ho14 Ho 0.18950 0.18950 0.50000 1.00000
  Ho15 Ho 0.50000 0.18742 0.28617 1.00000
  Ho16 Ho 0.81050 0.18950 0.50000 1.00000
  Ho17 Ho 0.68742 0.00000 0.78617 1.00000
  Ho18 Ho 0.18742 0.50000 0.71383 1.00000
  Ho19 Ho 0.79680 0.00000 0.94597 1.00000
  Ho20 Ho 0.50000 0.00000 0.53669 1.00000
  Ho21 Ho 0.69317 0.50000 0.23577 1.00000
  Ho22 Ho 0.68823 0.81761 0.64591 1.00000
  Ho23 Ho 0.18950 0.81050 0.50000 1.00000
  Ho24 Ho 0.80683 0.00000 0.26423 1.00000
  Ho25 Ho 0.29680 0.50000 0.55403 1.00000
  Ho26 Ho 0.00000 0.00000 0.39486 1.00000
  Ho27 Ho 0.70320 0.50000 0.55403 1.00000
  Ho28 Ho 0.00000 0.00000 0.60514 1.00000
  Ho29 Ho 0.81761 0.68823 0.35409 1.00000
  Ho30 Ho 0.18239 0.31177 0.35409 1.00000
  Ho31 Ho 0.31761 0.18823 0.14591 1.00000
  Ho32 Ho 0.31050 0.31050 0.00000 1.00000
  Ho33 Ho 0.50000 0.30683 0.76423 1.00000
  Ho34 Ho 0.00000 0.50000 0.46331 1.00000
  Ho35 Ho 0.19317 0.00000 0.26423 1.00000
  Ho36 Ho 0.50000 0.29680 0.44597 1.00000
  Ho37 Ho 0.81177 0.31761 0.85409 1.00000
  Ho38 Ho 0.81258 0.50000 0.71383 1.00000
  Ho39 Ho 0.68950 0.31050 0.00000 1.00000
  Ho40 Ho 0.50000 0.50000 0.10514 1.00000
  Ho41 Ho 0.30683 0.50000 0.23577 1.00000
  Ho42 Ho 0.18823 0.31761 0.85409 1.00000
  Ho43 Ho 0.00000 0.31258 0.21383 1.00000
  Ho44 Ho 0.20320 0.00000 0.94597 1.00000
  Ho45 Ho 0.31177 0.81761 0.64591 1.00000
  Ho46 Ho 0.00000 0.50000 0.96331 1.00000
  Ho47 Ho 0.31050 0.68950 0.00000 1.00000
  Ho48 Ho 0.00000 0.79680 0.05403 1.00000
  Ho49 Ho 0.00000 0.20320 0.05403 1.00000
  Ho50 Ho 0.81177 0.68239 0.85409 1.00000
  Ho51 Ho 0.81050 0.81050 0.50000 1.00000
  Ho52 Ho 0.31761 0.81177 0.14591 1.00000
  Ho53 Ho 0.68823 0.18239 0.64591 1.00000
  Ho54 Ho 0.50000 0.70320 0.44597 1.00000
  Ho55 Ho 0.50000 0.00000 0.03669 1.00000
  Ho56 Ho 0.68239 0.81177 0.14591 1.00000
  Ga1 Ga 0.00000 0.33989 0.60297 1.00000
  Ga2 Ga 0.50000 0.50000 0.34605 1.00000
  Ga3 Ga 0.50000 0.16011 0.89703 1.00000
  Ga4 Ga 0.33989 0.00000 0.39703 1.00000
  Ga5 Ga 0.00000 0.00000 0.84605 1.00000
  Ga6 Ga 0.16011 0.50000 0.10297 1.00000
  Ga7 Ga 0.00000 0.00000 0.15395 1.00000
  Ga8 Ga 0.66011 0.00000 0.39703 1.00000
  Ga9 Ga 0.00000 0.66011 0.60297 1.00000
  Ga10 Ga 0.50000 0.83989 0.89703 1.00000
  Ga11 Ga 0.50000 0.50000 0.65395 1.00000
  Ga12 Ga 0.83989 0.50000 0.10297 1.00000
  Fe1 Fe 0.00000 0.50000 0.29666 1.00000
  Fe2 Fe 0.00000 0.50000 0.79666 1.00000
  Fe3 Fe 0.00000 0.79140 0.92959 1.00000
  Fe4 Fe 0.20860 0.00000 0.07041 1.00000
  Fe5 Fe 0.50000 0.29140 0.57041 1.00000
  Fe6 Fe 0.70860 0.50000 0.42959 1.00000
  Fe7 Fe 0.29140 0.50000 0.42959 1.00000
  Fe8 Fe 0.00000 0.20860 0.92959 1.00000
  Fe9 Fe 0.50000 0.00000 0.20334 1.00000
  Fe10 Fe 0.50000 0.70860 0.57041 1.00000
  Fe11 Fe 0.79140 0.00000 0.07041 1.00000
  Fe12 Fe 0.50000 0.00000 0.70334 1.00000

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