Tb3HoEr

Alexandria ALEX

Alex-ID: agm024118064 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Tb3HoEr

Alex-ID

agm024118064

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

312.30

Å³

晶胞参数 a

5.0017

晶胞参数 b

7.9014

晶胞参数 c

7.9022

α 角

90.01

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

Tb3HoEr

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0249

eV/atom

形成能

0.0198

eV/atom

校正后总能量

-45.8784

原始总能量

-45.8784

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.8829

总磁矩

-0.0008

μB

其他信息

原型 ID

ABC3_71_spg59

分解产物

Tb2HoEr6 Tb5Er4 Tb2Ho

计算时间

2024-11-12 12:48:49.500373

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: agm024118064).

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 agm024118064
data_agm024118064
_cell_length_a     5.00171
_cell_length_b     7.90139
_cell_length_c     7.90216
_cell_angle_alpha  90.00627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.29695
_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 0.75000 0.85040 0.44949 1.00000
  Tb2 Tb 0.25000 0.14960 0.55051 1.00000
  Tb3 Tb 0.25000 0.54984 0.34991 1.00000
  Tb4 Tb 0.25000 0.95034 0.14910 1.00000
  Tb5 Tb 0.75000 0.45016 0.65009 1.00000
  Tb6 Tb 0.75000 0.04966 0.85090 1.00000
  Ho1 Ho 0.75000 0.64914 0.04983 1.00000
  Ho2 Ho 0.25000 0.35086 0.95017 1.00000
  Er1 Er 0.75000 0.25065 0.24953 1.00000
  Er2 Er 0.25000 0.74935 0.75047 1.00000

获取直接链接