TbCe(GeIr)4

Alexandria ALEX

Alex-ID: agm022017235 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式

TbCe(GeIr)4

Alex-ID

agm022017235

元素数

位点数

空间群

P4mm (#99)

晶系

tetragonal

体积

182.97

Å³

晶胞参数 a

4.2417

晶胞参数 b

4.2417

晶胞参数 c

10.1698

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

TbCe(GeIr)4

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-0.7711

eV/atom

校正后总能量

-72.1909

原始总能量

-72.1909

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5995

总磁矩

0.3220

μB

其他信息

原型 ID

ABC4D4_102_spg6

分解产物

Tb4Ge6Ir7 Ce2Ge5Ir3 Ge5Ir4 Ce(GeIr)2

计算时间

2025-03-15 06:36:54

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: agm022017235).

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 agm022017235
data_agm022017235
_cell_length_a     4.24167
_cell_length_b     4.24167
_cell_length_c     10.16985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.97313
_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 0.00000 0.00000 0.25464 1.00000
  Ce1 Ce 0.50000 0.50000 0.74404 1.00000
  Ge1 Ge 0.50000 0.00000 0.49888 1.00000
  Ge2 Ge 0.00000 0.50000 0.49888 1.00000
  Ge3 Ge 0.00000 0.00000 0.86936 1.00000
  Ge4 Ge 0.50000 0.50000 0.13289 1.00000
  Ir1 Ir 0.00000 0.00000 0.62954 1.00000
  Ir2 Ir 0.50000 0.50000 0.37067 1.00000
  Ir3 Ir 0.50000 0.00000 0.00058 1.00000
  Ir4 Ir 0.00000 0.50000 0.00058 1.00000

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