Tb4Cr4Cu12B3C

Alexandria ALEX

Alex-ID: agm010979629 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Tb4Cr4Cu12B3C

Alex-ID

agm010979629

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

339.85

Å³

晶胞参数 a

5.2674

晶胞参数 b

5.2674

晶胞参数 c

14.1437

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

Tb4Cr4Cu12B3C

4.00 · 16.7%

12.00 · 50.0%

3.00 · 12.5%

1.00 · 4.2%

能量与稳定性

凸包上方能量

0.4548

eV/atom

形成能

0.1849

eV/atom

校正后总能量

-131.7613

原始总能量

-131.7613

电子结构

间接带隙

0.0000

直接带隙

0.0052

费米能级态密度

17.5351

总磁矩

12.4678

μB

其他信息

原型 ID

AB3C4D4E12_2_spg187

分解产物

Cr5B3 Tb2Cu7 TbCu5 Tb2Cr2C3 CrB

计算时间

2024-06-28 20:24:46.033365

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: agm010979629).

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 agm010979629
data_agm010979629
_cell_length_a     5.26737
_cell_length_b     5.26737
_cell_length_c     14.14367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.84510
_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
  Tb1 Tb 0.33333 0.66667 0.24893 1.00000
  Tb2 Tb 0.33333 0.66667 0.75107 1.00000
  Tb3 Tb 0.33333 0.66667 0.00000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Cr1 Cr 0.66667 0.33333 0.25009 1.00000
  Cr2 Cr 0.66667 0.33333 0.74991 1.00000
  Cr3 Cr 0.00000 0.00000 0.75305 1.00000
  Cr4 Cr 0.00000 0.00000 0.24695 1.00000
  Cu1 Cu 0.83145 0.66290 0.09929 1.00000
  Cu2 Cu 0.83380 0.66760 0.60196 1.00000
  Cu3 Cu 0.33710 0.16855 0.09929 1.00000
  Cu4 Cu 0.33240 0.16620 0.60196 1.00000
  Cu5 Cu 0.83145 0.16855 0.09929 1.00000
  Cu6 Cu 0.83380 0.16620 0.60196 1.00000
  Cu7 Cu 0.83145 0.66290 0.90071 1.00000
  Cu8 Cu 0.83380 0.66760 0.39804 1.00000
  Cu9 Cu 0.33710 0.16855 0.90071 1.00000
  Cu10 Cu 0.33240 0.16620 0.39804 1.00000
  Cu11 Cu 0.83145 0.16855 0.90071 1.00000
  Cu12 Cu 0.83380 0.16620 0.39804 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
  C1 C 0.66667 0.33333 0.00000 1.00000

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