Tb5Y5Ho2

Alexandria ALEX

Alex-ID: agm005648366 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb5Y5Ho2

Alex-ID

agm005648366

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

382.78

Å³

晶胞参数 a

5.6178

晶胞参数 b

6.6167

晶胞参数 c

11.9294

α 角

74.29

β 角

76.38

γ 角

64.88

组成

元素组成（原子分数）

组成信息

化学式

Tb5Y5Ho2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0695

eV/atom

形成能

0.0643

eV/atom

校正后总能量

-63.8623

原始总能量

-63.8623

电子结构

间接带隙

0.0000

直接带隙

0.0073

费米能级态密度

21.7757

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_28_spg12

分解产物

Tb5Y Tb2Ho Y5Ho

计算时间

2023-06-19 16:06:32.526232

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: agm005648366).

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 agm005648366
data_agm005648366
_cell_length_a     5.61781
_cell_length_b     6.61674
_cell_length_c     11.92937
_cell_angle_alpha  74.28522
_cell_angle_beta   76.38115
_cell_angle_gamma  64.88003
_cell_volume       382.77609
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.29526 0.36378 0.04571 1.00000
  Tb3 Tb 0.46111 0.86501 0.21277 1.00000
  Tb4 Tb 0.53889 0.13499 0.78723 1.00000
  Tb5 Tb 0.70474 0.63622 0.95429 1.00000
  Y1 Y 0.79628 0.86155 0.54590 1.00000
  Y2 Y 0.25119 0.74780 0.74983 1.00000
  Y3 Y 0.74881 0.25220 0.25017 1.00000
  Y4 Y 0.20372 0.13845 0.45410 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.96405 0.35905 0.71285 1.00000
  Ho2 Ho 0.03595 0.64095 0.28715 1.00000

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