Tb3(SmGe)4

Alexandria ALEX

Alex-ID: agm003377151 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tb3(SmGe)4

Alex-ID

agm003377151

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

289.39

Å³

晶胞参数 a

3.7952

晶胞参数 b

8.8009

晶胞参数 c

9.9011

α 角

116.39

β 角

101.05

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb3(SmGe)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1341

eV/atom

形成能

-0.6084

eV/atom

校正后总能量

-57.9529

原始总能量

-57.9529

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.2434

总磁矩

-0.0002

μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

Tb2(SmGe)3 Tb5Ge3 Sm

计算时间

2022-02-09 03:07:35.458066

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: agm003377151).

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

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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 agm003377151
data_agm003377151
_cell_length_a     3.79515
_cell_length_b     8.80086
_cell_length_c     9.90108
_cell_angle_alpha  116.38750
_cell_angle_beta   101.04930
_cell_angle_gamma  90.00000
_cell_volume       289.38676
_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 0.09489 0.09489 0.18977 1.00000
  Tb2 Tb 0.90511 0.90511 0.81023 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.32975 0.15394 0.65950 1.00000
  Sm2 Sm 0.67025 0.49443 0.34050 1.00000
  Sm3 Sm 0.67025 0.84606 0.34050 1.00000
  Sm4 Sm 0.32975 0.50557 0.65950 1.00000
  Ge1 Ge 0.27609 0.77609 0.55218 1.00000
  Ge2 Ge 0.72391 0.22391 0.44782 1.00000
  Ge3 Ge 0.50000 0.77650 0.00000 1.00000
  Ge4 Ge 0.50000 0.22350 1.00000 1.00000

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