导航

HEAS Data Platform · 材料科学计算数据库

TbSmY5Er2

Alexandria ALEX

Alex-ID: agm005153906 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbSmY5Er2
Alex-ID
agm005153906
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
592.89
ų
晶胞参数 a
5.6183
Å
晶胞参数 b
10.4252
Å
晶胞参数 c
10.5112
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.63
°

组成

元素组成(原子分数)
组成信息
化学式
TbSmY5Er2
Tb
2.00 · 11.1%
Sm
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1642
eV/atom
形成能
0.1576
eV/atom
校正后总能量
-98.7576
eV
原始总能量
-98.7576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
31.0151
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Tb4SmEr Tb2SmEr6 Y5Er Tb(SmY3)2

计算时间

2023-01-19 18:38:14.900560

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: agm005153906).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005153906
data_agm005153906
_cell_length_a     5.61830
_cell_length_b     10.42517
_cell_length_c     10.51124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.63203
_cell_volume       592.88930
_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 0.58656 0.17312 0.94978 1.00000
  Tb2 Tb 0.41344 0.82688 0.44978 1.00000
  Sm1 Sm 0.80317 0.60635 0.51382 1.00000
  Sm2 Sm 0.19683 0.39365 0.01382 1.00000
  Y1 Y 0.38842 0.77684 0.02472 1.00000
  Y2 Y 0.72135 0.44270 0.81506 1.00000
  Y3 Y 0.47831 0.95661 0.73712 1.00000
  Y4 Y 0.30038 0.60075 0.70550 1.00000
  Y5 Y 0.98354 0.96709 0.52298 1.00000
  Y6 Y 0.61158 0.22316 0.52472 1.00000
  Y7 Y 0.27865 0.55730 0.31506 1.00000
  Y8 Y 0.52169 0.04339 0.23712 1.00000
  Y9 Y 0.69962 0.39925 0.20550 1.00000
  Y10 Y 0.01646 0.03291 0.02298 1.00000
  Er1 Er 0.88733 0.77466 0.81853 1.00000
  Er2 Er 0.11048 0.22096 0.73646 1.00000
  Er3 Er 0.11267 0.22534 0.31853 1.00000
  Er4 Er 0.88952 0.77904 0.23646 1.00000
获取直接链接