Tb5(ErGe2)2

Alexandria ALEX

Alex-ID: agm003361978 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb5(ErGe2)2

Alex-ID

agm003361978

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

316.33

Å³

晶胞参数 a

3.7571

晶胞参数 b

7.9805

晶胞参数 c

10.7867

α 角

96.56

β 角

100.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb5(ErGe2)2

5.00 · 45.5%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.5033

eV/atom

形成能

-0.2704

eV/atom

校正后总能量

-53.7316

原始总能量

-53.7316

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.3073

总磁矩

0.0001

μB

其他信息

原型 ID

A2B4C5_236_spg12

分解产物

Tb3Er2Ge3 Tb5Ge3 Tb

计算时间

2022-02-05 05:14:16.754028

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: agm003361978).

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 agm003361978
data_agm003361978
_cell_length_a     3.75714
_cell_length_b     7.98048
_cell_length_c     10.78674
_cell_angle_alpha  96.56399
_cell_angle_beta   100.02952
_cell_angle_gamma  90.00000
_cell_volume       316.33149
_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 0.15993 0.97217 0.31986 1.00000
  Tb2 Tb 0.84007 0.02783 0.68014 1.00000
  Tb3 Tb 0.10258 0.42408 0.20517 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.89742 0.57592 0.79483 1.00000
  Er1 Er 0.73364 0.66713 0.46729 1.00000
  Er2 Er 0.26636 0.33287 0.53271 1.00000
  Ge1 Ge 0.60364 0.71148 0.20728 1.00000
  Ge2 Ge 0.02573 0.73076 0.05146 1.00000
  Ge3 Ge 0.39636 0.28852 0.79272 1.00000
  Ge4 Ge 0.97427 0.26924 0.94854 1.00000

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