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TbP2(HO3)2

Alexandria ALEX

Alex-ID: agm002153161 · 空间群: P-3m1 (#164)

基础信息

化学式
TbP2(HO3)2
Alex-ID
agm002153161
元素数
4
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
170.44
ų
晶胞参数 a
5.7845
Å
晶胞参数 b
5.7845
Å
晶胞参数 c
5.8815
Å
α 角
90.00
°
β 角
90.01
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
TbP2(HO3)2
P
2.00 · 18.2%
Tb
1.00 · 9.1%
O
6.00 · 54.5%
H
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2437
eV/atom
形成能
-2.3821
eV/atom
校正后总能量
-77.8838
eV
原始总能量
-73.6700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0395
eV
费米能级态密度
5.7043
总磁矩
-1.0001
μB

其他信息

原型 ID

AB2C2D6_6_spg147

分解产物

PH3O4 TbPO4 P H2O

计算时间

2018-06-13 04:09:43

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: agm002153161).

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 agm002153161
data_agm002153161
_cell_length_a     5.78450
_cell_length_b     5.78447
_cell_length_c     5.88147
_cell_angle_alpha  90.00459
_cell_angle_beta   90.00610
_cell_angle_gamma  60.00697
_cell_volume       170.44193
_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 0.66665 0.66666 0.29364 1.00000
  P2 P 0.33335 0.33334 0.70636 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81261 0.81260 0.21545 1.00000
  O2 O 0.37475 0.81265 0.21557 1.00000
  O3 O 0.81265 0.37476 0.21556 1.00000
  O4 O 0.18739 0.18740 0.78455 1.00000
  O5 O 0.62525 0.18735 0.78443 1.00000
  O6 O 0.18735 0.62524 0.78444 1.00000
  H1 H 0.66666 0.66665 0.53265 1.00000
  H2 H 0.33334 0.33335 0.46735 1.00000
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