Ca4Fe4B3Rh12C

Alexandria ALEX

Alex-ID: agm010977993 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Ca4Fe4B3Rh12C

Alex-ID

agm010977993

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

366.26

Å³

晶胞参数 a

5.5177

晶胞参数 b

5.5177

晶胞参数 c

13.8913

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ca4Fe4B3Rh12C

4.00 · 16.7%

3.00 · 12.5%

12.00 · 50.0%

1.00 · 4.2%

能量与稳定性

凸包上方能量

0.0807

eV/atom

形成能

-0.3045

eV/atom

校正后总能量

-166.6401

原始总能量

-166.6401

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

18.1515

总磁矩

14.3552

μB

其他信息

原型 ID

AB3C4D4E12_2_spg187

分解产物

Fe2Rh Fe4Rh3 Ca7(B7Rh10)2 CaRh2 C

计算时间

2024-04-06 15:47:26

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: agm010977993).

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 agm010977993
data_agm010977993
_cell_length_a     5.51768
_cell_length_b     5.51768
_cell_length_c     13.89127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       366.25618
_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
  Ca1 Ca 0.33333 0.66667 0.24929 1.00000
  Ca2 Ca 0.33333 0.66667 0.75071 1.00000
  Ca3 Ca 0.33333 0.66667 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.25002 1.00000
  Fe2 Fe 0.66667 0.33333 0.74998 1.00000
  Fe3 Fe 0.00000 0.00000 0.75175 1.00000
  Fe4 Fe 0.00000 0.00000 0.24825 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.83210 0.66421 0.10229 1.00000
  Rh2 Rh 0.83334 0.66669 0.60527 1.00000
  Rh3 Rh 0.33579 0.16790 0.10229 1.00000
  Rh4 Rh 0.33331 0.16666 0.60527 1.00000
  Rh5 Rh 0.83210 0.16790 0.10229 1.00000
  Rh6 Rh 0.83334 0.16666 0.60527 1.00000
  Rh7 Rh 0.83210 0.66421 0.89771 1.00000
  Rh8 Rh 0.83334 0.66669 0.39473 1.00000
  Rh9 Rh 0.33579 0.16790 0.89771 1.00000
  Rh10 Rh 0.33331 0.16666 0.39473 1.00000
  Rh11 Rh 0.83210 0.16790 0.89771 1.00000
  Rh12 Rh 0.83334 0.16666 0.39473 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000

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