Tb(PO3)3

Alexandria ALEX

Alex-ID: agm005998653 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

Tb(PO3)3

Alex-ID

agm005998653

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

342.29

Å³

晶胞参数 a

6.9924

晶胞参数 b

6.9924

晶胞参数 c

7.2557

α 角

90.00

β 角

90.00

γ 角

105.24

组成

元素组成（原子分数）

组成信息

化学式

Tb(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0284

eV/atom

形成能

-2.9968

eV/atom

校正后总能量

-208.8877

原始总能量

-196.2465

电子结构

间接带隙

5.4900

直接带隙

5.4929

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_48_spg20

分解产物

Tb(PO3)3

计算时间

2023-08-10 06:07:02.594536

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: agm005998653).

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 agm005998653
data_agm005998653
_cell_length_a     6.99245
_cell_length_b     6.99245
_cell_length_c     7.25571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.23894
_cell_volume       342.28890
_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 0.62545 0.62545 0.00000 1.00000
  Tb2 Tb 0.37455 0.37455 0.50000 1.00000
  P1 P 0.16547 0.80981 0.04298 1.00000
  P2 P 0.83453 0.19019 0.54298 1.00000
  P3 P 0.80981 0.16547 0.95702 1.00000
  P4 P 0.19019 0.83453 0.45702 1.00000
  P5 P 0.25024 0.25024 0.00000 1.00000
  P6 P 0.74976 0.74976 0.50000 1.00000
  O1 O 0.24853 0.02770 0.95298 1.00000
  O2 O 0.75147 0.97230 0.45298 1.00000
  O3 O 0.02770 0.24853 0.04702 1.00000
  O4 O 0.97230 0.75147 0.54702 1.00000
  O5 O 0.32987 0.36806 0.82820 1.00000
  O6 O 0.67013 0.63194 0.32820 1.00000
  O7 O 0.36806 0.32987 0.17180 1.00000
  O8 O 0.63194 0.67013 0.67180 1.00000
  O9 O 0.29122 0.67210 0.46914 1.00000
  O10 O 0.70878 0.32790 0.96914 1.00000
  O11 O 0.67210 0.29122 0.53086 1.00000
  O12 O 0.32790 0.70878 0.03086 1.00000
  O13 O 0.28745 0.03333 0.53678 1.00000
  O14 O 0.71255 0.96667 0.03678 1.00000
  O15 O 0.03333 0.28745 0.46322 1.00000
  O16 O 0.96667 0.71255 0.96322 1.00000
  O17 O 0.12893 0.87107 0.25000 1.00000
  O18 O 0.87107 0.12893 0.75000 1.00000

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