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La3Tb2PrDy6

Alexandria ALEX

Alex-ID: agm004656152 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Tb2PrDy6
Alex-ID
agm004656152
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
398.17
ų
晶胞参数 a
6.2662
Å
晶胞参数 b
6.2662
Å
晶胞参数 c
11.8946
Å
α 角
95.03
°
β 角
95.03
°
γ 角
120.01
°

组成

元素组成（原子分数）
组成信息
化学式
La3Tb2PrDy6
La
3.00 · 25.0%
Tb
2.00 · 16.7%
Pr
1.00 · 8.3%
Dy
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
0.0186
eV/atom
校正后总能量
-56.2298
eV
原始总能量
-56.2298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
15.5529
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

La3Tb4Pr LaDy4 La2Pr Tb2Pr3Dy

计算时间

2022-06-27 16:36:46.145764

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: agm004656152).

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 agm004656152
data_agm004656152
_cell_length_a     6.26624
_cell_length_b     6.26624
_cell_length_c     11.89456
_cell_angle_alpha  95.02830
_cell_angle_beta   95.02830
_cell_angle_gamma  120.01017
_cell_volume       398.17055
_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 0.16682 0.83318 0.50000 1.00000
  La2 La 0.83318 0.16682 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33324 0.66676 0.00000 1.00000
  Tb2 Tb 0.66676 0.33324 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.91795 0.58382 0.75358 1.00000
  Dy2 Dy 0.74794 0.74794 0.24650 1.00000
  Dy3 Dy 0.08205 0.41618 0.24642 1.00000
  Dy4 Dy 0.58382 0.91795 0.75358 1.00000
  Dy5 Dy 0.25206 0.25206 0.75350 1.00000
  Dy6 Dy 0.41618 0.08205 0.24642 1.00000
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