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Tb2Pm(Dy2Y)3

Alexandria ALEX

Alex-ID: agm019487512 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Tb2Pm(Dy2Y)3
Alex-ID
agm019487512
元素数
4
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
382.80
ų
晶胞参数 a
6.1951
Å
晶胞参数 b
6.1951
Å
晶胞参数 c
11.5174
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Pm(Dy2Y)3
Tb
2.00 · 16.7%
Pm
1.00 · 8.3%
Dy
6.00 · 50.0%
Y
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
0.0029
eV/atom
校正后总能量
-60.9923
eV
原始总能量
-60.9923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
15.2428
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_48_spg12

分解产物

Tb(PmY3)2 TbDy5 Tb5Dy

计算时间

2025-02-28 22:04:11

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: agm019487512).

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 agm019487512
data_agm019487512
_cell_length_a     6.19507
_cell_length_b     6.19507
_cell_length_c     11.51735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       382.80310
_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
  Tb1 Tb 0.33333 0.66667 0.00000 1.00000
  Tb2 Tb 0.66667 0.33333 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.66579 0.25003 1.00000
  Dy2 Dy 0.66579 0.66579 0.74997 1.00000
  Dy3 Dy 0.00000 0.33421 0.74997 1.00000
  Dy4 Dy 0.66579 0.00000 0.25003 1.00000
  Dy5 Dy 0.33421 0.33421 0.25003 1.00000
  Dy6 Dy 0.33421 0.00000 0.74997 1.00000
  Y1 Y 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
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