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Dy2Tm12Th5

Alexandria ALEX

Alex-ID: agm011985238 · 空间群: P-1 (#2)

基础信息

化学式
Dy2Tm12Th5
Alex-ID
agm011985238
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
587.93
ų
晶胞参数 a
7.9006
Å
晶胞参数 b
7.9116
Å
晶胞参数 c
10.5037
Å
α 角
93.99
°
β 角
107.50
°
γ 角
107.48
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Tm12Th5
Dy
2.00 · 10.5%
Tm
12.00 · 63.2%
Th
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0502
eV/atom
形成能
0.0348
eV/atom
校正后总能量
-99.3163
eV
原始总能量
-99.3163
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
28.4150
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C12_417_spg2

分解产物

Dy5Tm DyTm5 Tm2Th

计算时间

2024-07-09 03:48:05.243269

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: agm011985238).

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 agm011985238
data_agm011985238
_cell_length_a     7.90057
_cell_length_b     7.91164
_cell_length_c     10.50368
_cell_angle_alpha  93.99384
_cell_angle_beta   107.50054
_cell_angle_gamma  107.48166
_cell_volume       587.92992
_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
  Dy1 Dy 0.02290 0.81022 0.07714 1.00000
  Dy2 Dy 0.97710 0.18978 0.92286 1.00000
  Tm1 Tm 0.29181 0.97545 0.86901 1.00000
  Tm2 Tm 0.86567 0.91775 0.60284 1.00000
  Tm3 Tm 0.92066 0.55326 0.76043 1.00000
  Tm4 Tm 0.39748 0.23819 0.18377 1.00000
  Tm5 Tm 0.44698 0.86903 0.34445 1.00000
  Tm6 Tm 0.76255 0.65651 0.28930 1.00000
  Tm7 Tm 0.23745 0.34349 0.71070 1.00000
  Tm8 Tm 0.60252 0.76181 0.81623 1.00000
  Tm9 Tm 0.55302 0.13097 0.65555 1.00000
  Tm10 Tm 0.13433 0.08225 0.39716 1.00000
  Tm11 Tm 0.07934 0.44674 0.23957 1.00000
  Tm12 Tm 0.70819 0.02455 0.13099 1.00000
  Th1 Th 0.65671 0.39554 0.97277 1.00000
  Th2 Th 0.18162 0.70836 0.55206 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Th4 Th 0.81838 0.29164 0.44794 1.00000
  Th5 Th 0.34329 0.60446 0.02723 1.00000
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