Tb3Y2PaP6

Alexandria ALEX

Alex-ID: agm045989490 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb3Y2PaP6

Alex-ID

agm045989490

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

272.90

Å³

晶胞参数 a

6.9393

晶胞参数 b

6.9393

晶胞参数 c

6.9394

α 角

80.44

β 角

99.56

γ 角

59.98

组成

元素组成（原子分数）

组成信息

化学式

Tb3Y2PaP6

3.00 · 25.0%

2.00 · 16.7%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5886

eV/atom

校正后总能量

-87.8447

原始总能量

-87.8447

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

3.4817

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Tb3Y2PaP6

计算时间

2025-01-21 18:43:55

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: agm045989490).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045989490
data_agm045989490
_cell_length_a     6.93927
_cell_length_b     6.93927
_cell_length_c     6.93938
_cell_angle_alpha  80.44043
_cell_angle_beta   99.55957
_cell_angle_gamma  59.98264
_cell_volume       272.90080
_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 0.16826 0.16826 0.50000 1.00000
  Tb2 Tb 0.83174 0.83174 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33366 0.33366 0.00000 1.00000
  Y2 Y 0.66634 0.66634 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.40948 0.91793 0.24646 1.00000
  P2 P 0.24510 0.75490 0.75443 1.00000
  P3 P 0.59052 0.08207 0.75354 1.00000
  P4 P 0.08207 0.59052 0.24646 1.00000
  P5 P 0.75490 0.24510 0.24557 1.00000
  P6 P 0.91793 0.40948 0.75354 1.00000

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