Ho2Ga4Fe13C2

Alexandria ALEX

Alex-ID: agm005274147 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ho2Ga4Fe13C2

Alex-ID

agm005274147

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

274.36

Å³

晶胞参数 a

6.5087

晶胞参数 b

6.5223

晶胞参数 c

6.6156

α 角

83.16

β 角

82.37

γ 角

82.28

组成

元素组成（原子分数）

组成信息

化学式

Ho2Ga4Fe13C2

2.00 · 9.5%

4.00 · 19.0%

13.00 · 61.9%

2.00 · 9.5%

能量与稳定性

凸包上方能量

0.1210

eV/atom

形成能

-0.0884

eV/atom

校正后总能量

-151.5934

原始总能量

-151.5934

电子结构

间接带隙

0.0000

直接带隙

0.0079

费米能级态密度

16.2264

总磁矩

24.5590

μB

其他信息

原型 ID

A2B2C4D13_9_spg1

分解产物

Ho(FeC)2 Ho2Ga2Fe2C Ho(GaFe)6 Fe

计算时间

2023-05-08 15:25:28.244671

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: agm005274147).

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 agm005274147
data_agm005274147
_cell_length_a     6.50872
_cell_length_b     6.52226
_cell_length_c     6.61557
_cell_angle_alpha  83.16427
_cell_angle_beta   82.36831
_cell_angle_gamma  82.27894
_cell_volume       274.36215
_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 0.66437 0.66293 0.66430 1.00000
  Ho2 Ho 0.33308 0.33666 0.33464 1.00000
  Ga1 Ga 0.84996 0.32800 0.32621 1.00000
  Ga2 Ga 0.64675 0.65913 0.13554 1.00000
  Ga3 Ga 0.65898 0.15110 0.67119 1.00000
  Ga4 Ga 0.17285 0.66202 0.66454 1.00000
  Fe1 Fe 0.71160 0.99264 0.28822 1.00000
  Fe2 Fe 0.00828 0.28974 0.71490 1.00000
  Fe3 Fe 0.28222 0.71626 0.00437 1.00000
  Fe4 Fe 0.99880 0.71129 0.28725 1.00000
  Fe5 Fe 0.71186 0.28587 0.99869 1.00000
  Fe6 Fe 0.29057 0.00795 0.71391 1.00000
  Fe7 Fe 0.90490 0.90686 0.90806 1.00000
  Fe8 Fe 0.09566 0.09499 0.09017 1.00000
  Fe9 Fe 0.00373 0.50345 0.99814 1.00000
  Fe10 Fe 0.49292 0.00553 0.00493 1.00000
  Fe11 Fe 0.00414 0.99572 0.49897 1.00000
  Fe12 Fe 0.34420 0.34399 0.86746 1.00000
  Fe13 Fe 0.33851 0.85678 0.33634 1.00000
  C1 C 0.49051 0.98796 0.49164 1.00000
  C2 C 0.99611 0.50114 0.50053 1.00000

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