Tb3(YHo)4

Alexandria ALEX

Alex-ID: agm005694560 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tb3(YHo)4

Alex-ID

agm005694560

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

360.26

Å³

晶胞参数 a

3.5612

晶胞参数 b

9.2542

晶胞参数 c

12.0033

α 角

112.67

β 角

98.53

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb3(YHo)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1409

eV/atom

形成能

0.1356

eV/atom

校正后总能量

-56.5718

原始总能量

-56.5718

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.9406

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

Tb5YHo12 Tb2Ho Y5Ho

计算时间

2023-06-30 01:41:04.304391

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: agm005694560).

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 agm005694560
data_agm005694560
_cell_length_a     3.56117
_cell_length_b     9.25420
_cell_length_c     12.00334
_cell_angle_alpha  112.67392
_cell_angle_beta   98.52957
_cell_angle_gamma  90.00000
_cell_volume       360.26076
_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 0.89017 0.89017 0.78033 1.00000
  Tb2 Tb 0.10983 0.10983 0.21967 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.74324 0.24325 0.48650 1.00000
  Y2 Y 0.25676 0.75675 0.51350 1.00000
  Y3 Y 0.50000 0.81691 1.00000 1.00000
  Y4 Y 0.50000 0.18309 0.00000 1.00000
  Ho1 Ho 0.64236 0.46345 0.28469 1.00000
  Ho2 Ho 0.35764 0.17875 0.71531 1.00000
  Ho3 Ho 0.35764 0.53655 0.71531 1.00000
  Ho4 Ho 0.64236 0.82125 0.28469 1.00000

获取直接链接