Tb5(CrC3)2

Alexandria ALEX

Alex-ID: agm005656374 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Tb5(CrC3)2

Alex-ID

agm005656374

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

389.93

Å³

晶胞参数 a

3.4103

晶胞参数 b

9.8485

晶胞参数 c

11.6099

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

Tb5(CrC3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.2836

eV/atom

形成能

-0.0211

eV/atom

校正后总能量

-196.0520

原始总能量

-196.0520

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.5516

总磁矩

-0.0003

μB

其他信息

原型 ID

A2B5C6_72_spg55

分解产物

Tb12(CrC3)5 Tb2Cr2C3 Tb2C

计算时间

2023-06-19 16:00:59.600525

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: agm005656374).

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 agm005656374
data_agm005656374
_cell_length_a     3.41028
_cell_length_b     9.84846
_cell_length_c     11.60992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.93046
_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 0.50000 0.33213 0.48889 1.00000
  Tb2 Tb 0.50000 0.66787 0.51111 1.00000
  Tb3 Tb 0.50000 0.83213 0.01111 1.00000
  Tb4 Tb 0.50000 0.16787 0.98889 1.00000
  Tb5 Tb 0.50000 0.58288 0.25072 1.00000
  Tb6 Tb 0.50000 0.41712 0.74928 1.00000
  Tb7 Tb 0.50000 0.08288 0.24928 1.00000
  Tb8 Tb 0.50000 0.91712 0.75072 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.33035 0.27806 1.00000
  Cr2 Cr 0.00000 0.66965 0.72194 1.00000
  Cr3 Cr 0.00000 0.83035 0.22194 1.00000
  Cr4 Cr 0.00000 0.16965 0.77806 1.00000
  C1 C 0.00000 0.17684 0.39130 1.00000
  C2 C 0.00000 0.82316 0.60870 1.00000
  C3 C 0.00000 0.67684 0.10870 1.00000
  C4 C 0.00000 0.32316 0.89130 1.00000
  C5 C 0.50000 0.33201 0.19495 1.00000
  C6 C 0.50000 0.66799 0.80505 1.00000
  C7 C 0.50000 0.83201 0.30505 1.00000
  C8 C 0.50000 0.16799 0.69495 1.00000
  C9 C 0.00000 0.47988 0.37554 1.00000
  C10 C 0.00000 0.52012 0.62446 1.00000
  C11 C 0.00000 0.97988 0.12446 1.00000
  C12 C 0.00000 0.02012 0.87554 1.00000

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