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LaDy5Ho2Th

Alexandria ALEX

Alex-ID: agm005165340 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LaDy5Ho2Th
Alex-ID
agm005165340
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
587.11
ų
晶胞参数 a
5.6299
Å
晶胞参数 b
10.3398
Å
晶胞参数 c
10.4816
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.80
°

组成

元素组成(原子分数)
组成信息
化学式
LaDy5Ho2Th
La
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
4.00 · 22.2%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1795
eV/atom
形成能
0.1717
eV/atom
校正后总能量
-85.9597
eV
原始总能量
-85.9597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
28.6683
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Dy5Ho DyTh Ho2Th LaDy4

计算时间

2023-01-08 05:43:21.879843

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: agm005165340).

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 agm005165340
data_agm005165340
_cell_length_a     5.62990
_cell_length_b     10.33976
_cell_length_c     10.48161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79792
_cell_volume       587.10669
_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
  La1 La 0.58524 0.17048 0.94487 1.00000
  La2 La 0.41476 0.82952 0.44487 1.00000
  Dy1 Dy 0.38625 0.77250 0.02524 1.00000
  Dy2 Dy 0.72354 0.44709 0.81765 1.00000
  Dy3 Dy 0.47821 0.95641 0.73568 1.00000
  Dy4 Dy 0.29562 0.59125 0.70868 1.00000
  Dy5 Dy 0.98372 0.96743 0.52537 1.00000
  Dy6 Dy 0.61375 0.22750 0.52524 1.00000
  Dy7 Dy 0.27646 0.55291 0.31765 1.00000
  Dy8 Dy 0.52179 0.04359 0.23568 1.00000
  Dy9 Dy 0.70438 0.40875 0.20868 1.00000
  Dy10 Dy 0.01628 0.03257 0.02537 1.00000
  Ho1 Ho 0.88747 0.77495 0.81816 1.00000
  Ho2 Ho 0.11326 0.22652 0.73306 1.00000
  Ho3 Ho 0.11253 0.22505 0.31816 1.00000
  Ho4 Ho 0.88674 0.77348 0.23306 1.00000
  Th1 Th 0.79900 0.59800 0.51527 1.00000
  Th2 Th 0.20100 0.40200 0.01527 1.00000
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