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Tb3Dy2PaP6

Alexandria ALEX

Alex-ID: agm033243108 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3Dy2PaP6
Alex-ID
agm033243108
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
272.55
ų
晶胞参数 a
8.9445
Å
晶胞参数 b
8.9445
Å
晶胞参数 c
8.0139
Å
α 角
77.08
°
β 角
102.92
°
γ 角
154.10
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Dy2PaP6
Tb
3.00 · 25.0%
Dy
2.00 · 16.7%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-1.5760
eV/atom
校正后总能量
-83.9749
eV
原始总能量
-83.9749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
3.7568
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D6_498_spg12

分解产物

Tb3Dy2PaP6

计算时间

2025-01-24 22:57:11

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: agm033243108).

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 agm033243108
data_agm033243108
_cell_length_a     8.94454
_cell_length_b     8.94454
_cell_length_c     8.01394
_cell_angle_alpha  77.08107
_cell_angle_beta   102.91893
_cell_angle_gamma  154.10370
_cell_volume       272.55170
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16791 0.83209 0.83754 1.00000
  Tb3 Tb 0.83209 0.16791 0.16246 1.00000
  Dy1 Dy 0.16852 0.83148 0.33105 1.00000
  Dy2 Dy 0.83148 0.16852 0.66895 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  P1 P 0.66362 0.33638 0.58045 1.00000
  P2 P 0.33349 0.66651 0.91511 1.00000
  P3 P 0.33638 0.66362 0.41955 1.00000
  P4 P 0.99949 0.00051 0.74357 1.00000
  P5 P 0.00051 0.99949 0.25643 1.00000
  P6 P 0.66651 0.33349 0.08489 1.00000
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