Tb3CdC

Alexandria ALEX

Alex-ID: agm069817536 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Tb3CdC

Alex-ID

agm069817536

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

486.80

Å³

晶胞参数 a

3.6254

晶胞参数 b

8.9525

晶胞参数 c

14.9984

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb3CdC

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-0.2775

eV/atom

校正后总能量

-101.7284

原始总能量

-101.7283

电子结构

间接带隙

0.0000

直接带隙

0.0459

费米能级态密度

18.7601

总磁矩

0.0037

μB

其他信息

原型 ID

ABC3_178_spg62

分解产物

TbCd Tb2C

计算时间

2025-03-14 11:29:48

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: agm069817536).

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 agm069817536
data_agm069817536
_cell_length_a     3.62544
_cell_length_b     8.95254
_cell_length_c     14.99841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       486.80096
_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 0.75000 0.22287 0.80324 1.00000
  Tb2 Tb 0.25000 0.68270 0.49933 1.00000
  Tb3 Tb 0.25000 0.02512 0.59803 1.00000
  Tb4 Tb 0.25000 0.52512 0.90197 1.00000
  Tb5 Tb 0.25000 0.18270 0.00067 1.00000
  Tb6 Tb 0.75000 0.47488 0.09803 1.00000
  Tb7 Tb 0.25000 0.27713 0.30324 1.00000
  Tb8 Tb 0.75000 0.97488 0.40197 1.00000
  Tb9 Tb 0.75000 0.31730 0.50067 1.00000
  Tb10 Tb 0.75000 0.72287 0.69676 1.00000
  Tb11 Tb 0.75000 0.81730 0.99933 1.00000
  Tb12 Tb 0.25000 0.77713 0.19676 1.00000
  Cd1 Cd 0.25000 0.92131 0.82930 1.00000
  Cd2 Cd 0.75000 0.07869 0.17070 1.00000
  Cd3 Cd 0.75000 0.57869 0.32930 1.00000
  Cd4 Cd 0.25000 0.42131 0.67070 1.00000
  C1 C 0.25000 0.65164 0.05317 1.00000
  C2 C 0.75000 0.34836 0.94683 1.00000
  C3 C 0.75000 0.84836 0.55317 1.00000
  C4 C 0.25000 0.15164 0.44683 1.00000

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