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LaTb2Dy5

Alexandria ALEX

Alex-ID: agm017307321 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
LaTb2Dy5
Alex-ID
agm017307321
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
1,029.75
ų
晶胞参数 a
7.1802
Å
晶胞参数 b
11.5556
Å
晶胞参数 c
12.4108
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaTb2Dy5
La
4.00 · 12.5%
Tb
8.00 · 25.0%
Dy
20.00 · 62.5%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
0.0038
eV/atom
校正后总能量
-148.7211
eV
原始总能量
-148.7211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
41.8777
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_967_spg55

分解产物

Tb5Dy TbDy5 LaDy4

计算时间

2025-01-21 03:16:10

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: agm017307321).

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 agm017307321
data_agm017307321
_cell_length_a     7.18020
_cell_length_b     11.55564
_cell_length_c     12.41082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1029.74722
_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 0.50000 0.50013 0.74994 1.00000
  La2 La 0.50000 0.49987 0.25006 1.00000
  La3 La 0.50000 0.99987 0.24994 1.00000
  La4 La 0.50000 0.00013 0.75006 1.00000
  Tb1 Tb 0.00000 0.00006 0.75026 1.00000
  Tb2 Tb 0.00000 0.99994 0.24974 1.00000
  Tb3 Tb 0.00000 0.49994 0.25026 1.00000
  Tb4 Tb 0.00000 0.50006 0.74974 1.00000
  Tb5 Tb 0.75215 0.00000 0.50000 1.00000
  Tb6 Tb 0.24785 0.50000 0.00000 1.00000
  Tb7 Tb 0.24785 0.00000 0.50000 1.00000
  Tb8 Tb 0.75215 0.50000 0.00000 1.00000
  Dy1 Dy 0.75278 0.25009 0.66684 1.00000
  Dy2 Dy 0.75278 0.74991 0.33316 1.00000
  Dy3 Dy 0.24722 0.24991 0.16684 1.00000
  Dy4 Dy 0.24722 0.75009 0.83316 1.00000
  Dy5 Dy 0.24722 0.74991 0.33316 1.00000
  Dy6 Dy 0.24722 0.25009 0.66684 1.00000
  Dy7 Dy 0.75278 0.75009 0.83316 1.00000
  Dy8 Dy 0.75278 0.24991 0.16684 1.00000
  Dy9 Dy 0.50000 0.24991 0.91804 1.00000
  Dy10 Dy 0.50000 0.75009 0.08196 1.00000
  Dy11 Dy 0.50000 0.25009 0.41804 1.00000
  Dy12 Dy 0.50000 0.74991 0.58196 1.00000
  Dy13 Dy 0.00000 0.24982 0.91578 1.00000
  Dy14 Dy 0.00000 0.75018 0.08422 1.00000
  Dy15 Dy 0.00000 0.25018 0.41578 1.00000
  Dy16 Dy 0.00000 0.74982 0.58422 1.00000
  Dy17 Dy 0.75205 0.00000 0.00000 1.00000
  Dy18 Dy 0.24795 0.50000 0.50000 1.00000
  Dy19 Dy 0.24795 0.00000 0.00000 1.00000
  Dy20 Dy 0.75205 0.50000 0.50000 1.00000
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