Tb2YTmSb4

Alexandria ALEX

Alex-ID: agm044390488 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Tb2YTmSb4

Alex-ID

agm044390488

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

238.45

Å³

晶胞参数 a

7.5946

晶胞参数 b

4.3870

晶胞参数 c

7.5908

α 角

90.00

β 角

109.47

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb2YTmSb4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-1.1314

eV/atom

校正后总能量

-45.7403

原始总能量

-45.7403

电子结构

间接带隙

0.0000

直接带隙

0.0066

费米能级态密度

1.1097

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

YTm3Sb4 Tb3YSb4

计算时间

2024-12-06 11:17:58

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: agm044390488).

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 agm044390488
data_agm044390488
_cell_length_a     7.59464
_cell_length_b     4.38703
_cell_length_c     7.59084
_cell_angle_alpha  90.00000
_cell_angle_beta   109.46848
_cell_angle_gamma  90.00000
_cell_volume       238.45097
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.75113 0.00000 0.74807 1.00000
  Sb2 Sb 0.24887 0.00000 0.25193 1.00000
  Sb3 Sb 0.24715 0.50000 0.74673 1.00000
  Sb4 Sb 0.75285 0.50000 0.25327 1.00000

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