Fe6Co3Rh

Alexandria ALEX

Alex-ID: agm014305019 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Fe6Co3Rh

Alex-ID

agm014305019

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

239.77

Å³

晶胞参数 a

7.0605

晶胞参数 b

4.0747

晶胞参数 c

8.6514

α 角

90.00

β 角

105.57

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Fe6Co3Rh

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0132

eV/atom

形成能

-0.0409

eV/atom

校正后总能量

-159.8166

原始总能量

-159.8166

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

7.9157

总磁矩

45.4449

μB

其他信息

原型 ID

AB3C6_947_spg11

分解产物

Fe2Rh Fe4Co3

计算时间

2025-02-27 05:04:55

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: agm014305019).

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 agm014305019
data_agm014305019
_cell_length_a     7.06052
_cell_length_b     4.07468
_cell_length_c     8.65142
_cell_angle_alpha  90.00000
_cell_angle_beta   105.56762
_cell_angle_gamma  90.00000
_cell_volume       239.76517
_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
  Fe1 Fe 0.55161 0.25000 0.90093 1.00000
  Fe2 Fe 0.44839 0.75000 0.09907 1.00000
  Fe3 Fe 0.84873 0.25000 0.79929 1.00000
  Fe4 Fe 0.15127 0.75000 0.20071 1.00000
  Fe5 Fe 0.35458 0.25000 0.29644 1.00000
  Fe6 Fe 0.64542 0.75000 0.70356 1.00000
  Fe7 Fe 0.73518 0.25000 0.49794 1.00000
  Fe8 Fe 0.26482 0.75000 0.50206 1.00000
  Fe9 Fe 0.16047 0.25000 0.71214 1.00000
  Fe10 Fe 0.83953 0.75000 0.28786 1.00000
  Fe11 Fe 0.94831 0.25000 0.09338 1.00000
  Fe12 Fe 0.05169 0.75000 0.90662 1.00000
  Co1 Co 0.45014 0.25000 0.60170 1.00000
  Co2 Co 0.54986 0.75000 0.39830 1.00000
  Co3 Co 0.64797 0.25000 0.19706 1.00000
  Co4 Co 0.35203 0.75000 0.80294 1.00000
  Co5 Co 0.25244 0.25000 0.00220 1.00000
  Co6 Co 0.74756 0.75000 0.99780 1.00000
  Rh1 Rh 0.04974 0.25000 0.40011 1.00000
  Rh2 Rh 0.95026 0.75000 0.59989 1.00000

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