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Tb5Er2TmTh

Alexandria ALEX

Alex-ID: agm005167200 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tb5Er2TmTh
Alex-ID
agm005167200
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
583.32
ų
晶胞参数 a
5.5748
Å
晶胞参数 b
10.4213
Å
晶胞参数 c
10.4201
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.51
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Er2TmTh
Tb
10.00 · 55.6%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
0.1599
eV/atom
校正后总能量
-85.4851
eV
原始总能量
-85.4851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
29.6025
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

ErTmTh2 Tb5Er ErTm5 Er2Th

计算时间

2023-01-19 13:51:12.173148

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: agm005167200).

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 agm005167200
data_agm005167200
_cell_length_a     5.57478
_cell_length_b     10.42135
_cell_length_c     10.42012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.51373
_cell_volume       583.31890
_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 0.38713 0.77426 0.02496 1.00000
  Tb2 Tb 0.72440 0.44879 0.81330 1.00000
  Tb3 Tb 0.48015 0.96031 0.74161 1.00000
  Tb4 Tb 0.29734 0.59468 0.70644 1.00000
  Tb5 Tb 0.98523 0.97046 0.51979 1.00000
  Tb6 Tb 0.61287 0.22574 0.52496 1.00000
  Tb7 Tb 0.27560 0.55121 0.31330 1.00000
  Tb8 Tb 0.51985 0.03969 0.24161 1.00000
  Tb9 Tb 0.70266 0.40532 0.20644 1.00000
  Tb10 Tb 0.01477 0.02954 0.01979 1.00000
  Er1 Er 0.88702 0.77405 0.81291 1.00000
  Er2 Er 0.11219 0.22437 0.73589 1.00000
  Er3 Er 0.11298 0.22595 0.31291 1.00000
  Er4 Er 0.88781 0.77563 0.23589 1.00000
  Tm1 Tm 0.59248 0.18496 0.95514 1.00000
  Tm2 Tm 0.40752 0.81504 0.45514 1.00000
  Th1 Th 0.80210 0.60420 0.51392 1.00000
  Th2 Th 0.19790 0.39580 0.01392 1.00000
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