TbPO4

Alexandria ALEX

Alex-ID: agm002301445 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式

TbPO4

Alex-ID

agm002301445

元素数

位点数

空间群

I4_1/a (#88)

晶系

tetragonal

体积

134.36

Å³

晶胞参数 a

4.8673

晶胞参数 b

4.8674

晶胞参数 c

6.6341

α 角

111.52

β 角

111.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TbPO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0800

eV/atom

形成能

-3.4236

eV/atom

校正后总能量

-100.8330

原始总能量

-95.2146

电子结构

间接带隙

5.4856

直接带隙

5.5198

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3_spg88

分解产物

TbPO4

计算时间

2018-12-22 02:21:59

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: agm002301445).

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

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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 agm002301445
data_agm002301445
_cell_length_a     4.86732
_cell_length_b     4.86741
_cell_length_c     6.63405
_cell_angle_alpha  111.52079
_cell_angle_beta   111.52189
_cell_angle_gamma  90.00156
_cell_volume       134.36230
_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
  P1 P 0.62499 0.37499 0.75000 1.00000
  P2 P 0.37501 0.62501 0.25001 1.00000
  Tb1 Tb 0.12499 0.87500 0.75001 1.00000
  Tb2 Tb 0.87501 0.12500 0.25001 1.00000
  O1 O 0.57615 0.69015 0.89719 1.00000
  O2 O 0.82105 0.20710 0.89721 1.00000
  O3 O 0.30985 0.17895 0.60282 1.00000
  O4 O 0.79292 0.42384 0.60281 1.00000
  O5 O 0.20708 0.57616 0.39721 1.00000
  O6 O 0.69015 0.82105 0.39719 1.00000
  O7 O 0.17895 0.79290 0.10281 1.00000
  O8 O 0.42385 0.30986 0.10282 1.00000

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