Re(BC3)4

Alexandria ALEX

Alex-ID: agm071336751 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Re(BC3)4

Alex-ID

agm071336751

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

254.61

Å³

晶胞参数 a

10.1186

晶胞参数 b

10.1186

晶胞参数 c

10.1186

α 角

150.24

β 角

150.24

γ 角

42.59

组成

元素组成（原子分数）

组成信息

化学式

Re(BC3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.9855

eV/atom

形成能

0.8957

eV/atom

校正后总能量

-269.2340

原始总能量

-269.2340

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

6.1223

总磁矩

10.2176

μB

其他信息

原型 ID

AB4C12_286_spg141

分解产物

B4C ReB2 C

计算时间

2024-08-05 12:01:41.139190

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: agm071336751).

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 agm071336751
data_agm071336751
_cell_length_a     10.11863
_cell_length_b     10.11863
_cell_length_c     10.11863
_cell_angle_alpha  150.24074
_cell_angle_beta   150.24074
_cell_angle_gamma  42.58814
_cell_volume       254.60601
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  B1 B 0.37500 0.82546 0.95046 1.00000
  B2 B 0.37500 0.42454 0.54954 1.00000
  B3 B 0.87500 0.42454 0.04954 1.00000
  B4 B 0.87500 0.82546 0.45046 1.00000
  B5 B 0.17454 0.62500 0.04954 1.00000
  B6 B 0.57546 0.62500 0.45046 1.00000
  B7 B 0.57546 0.12500 0.95046 1.00000
  B8 B 0.17454 0.12500 0.54954 1.00000
  C1 C 0.50423 0.71707 0.21284 1.00000
  C2 C 0.24577 0.53293 0.28716 1.00000
  C3 C 0.50423 0.29140 0.78716 1.00000
  C4 C 0.24577 0.95860 0.71284 1.00000
  C5 C 0.04140 0.75423 0.28716 1.00000
  C6 C 0.70860 0.49577 0.21284 1.00000
  C7 C 0.46707 0.75423 0.71284 1.00000
  C8 C 0.28293 0.49577 0.78716 1.00000
  C9 C 0.43889 0.80420 0.36531 1.00000
  C10 C 0.31111 0.44580 0.13469 1.00000
  C11 C 0.43889 0.07358 0.63469 1.00000
  C12 C 0.31111 0.17642 0.86531 1.00000
  C13 C 0.82358 0.68889 0.13469 1.00000
  C14 C 0.92642 0.56111 0.36531 1.00000
  C15 C 0.55420 0.68889 0.86531 1.00000
  C16 C 0.19580 0.56111 0.63469 1.00000
  C17 C 0.58058 0.92380 0.34322 1.00000
  C18 C 0.16942 0.32620 0.15678 1.00000
  C19 C 0.58058 0.23736 0.65678 1.00000
  C20 C 0.16942 0.01264 0.84322 1.00000
  C21 C 0.98736 0.83058 0.15678 1.00000
  C22 C 0.76264 0.41942 0.34322 1.00000
  C23 C 0.67380 0.83058 0.84322 1.00000
  C24 C 0.07620 0.41942 0.65678 1.00000

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