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La2PrDyTm4

Alexandria ALEX

Alex-ID: agm004865597 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La2PrDyTm4
Alex-ID
agm004865597
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
518.90
ų
晶胞参数 a
12.3278
Å
晶胞参数 b
7.1824
Å
晶胞参数 c
12.3213
Å
α 角
106.88
°
β 角
146.12
°
γ 角
90.02
°

组成

元素组成（原子分数）
组成信息
化学式
La2PrDyTm4
La
4.00 · 25.0%
Pr
2.00 · 12.5%
Dy
2.00 · 12.5%
Tm
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0306
eV/atom
形成能
0.0226
eV/atom
校正后总能量
-73.8949
eV
原始总能量
-73.8949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
19.8411
总磁矩
-0.0012
μB

其他信息

原型 ID

ABC2D4_446_spg12

分解产物

LaPr LaDy4 La2Pr DyTm5

计算时间

2023-01-22 14:19:01.138399

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: agm004865597).

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 agm004865597
data_agm004865597
_cell_length_a     12.32781
_cell_length_b     7.18243
_cell_length_c     12.32129
_cell_angle_alpha  106.88384
_cell_angle_beta   146.11956
_cell_angle_gamma  90.02275
_cell_volume       518.89555
_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 0.50032 0.00026 0.00040 1.00000
  La2 La 0.49993 0.99988 0.49983 1.00000
  La3 La 0.00020 0.00016 0.50024 1.00000
  La4 La 0.50018 0.50013 0.00025 1.00000
  Pr1 Pr 0.99988 0.49993 0.99983 1.00000
  Pr2 Pr 0.00031 0.50026 0.50036 1.00000
  Dy1 Dy 0.49980 0.49984 0.49976 1.00000
  Dy2 Dy 0.99978 0.99985 0.99973 1.00000
  Tm1 Tm 0.24888 0.75088 0.00148 1.00000
  Tm2 Tm 0.74942 0.25136 0.50199 1.00000
  Tm3 Tm 0.25058 0.74862 0.49800 1.00000
  Tm4 Tm 0.75110 0.24911 0.99852 1.00000
  Tm5 Tm 0.75026 0.74922 0.99713 1.00000
  Tm6 Tm 0.75007 0.75011 0.50268 1.00000
  Tm7 Tm 0.24976 0.24975 0.49713 1.00000
  Tm8 Tm 0.24953 0.25065 0.00269 1.00000
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