导航

HEAS Data Platform · 材料科学计算数据库

Tb3Ho(BO3)4

Alexandria ALEX

Alex-ID: agm011669002 · 空间群: P-1 (#2)

基础信息

化学式
Tb3Ho(BO3)4
Alex-ID
agm011669002
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
244.92
ų
晶胞参数 a
5.0189
Å
晶胞参数 b
6.3182
Å
晶胞参数 c
8.0679
Å
α 角
106.80
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Ho(BO3)4
Tb
3.00 · 15.0%
Ho
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-3.5210
eV/atom
校正后总能量
-175.1043
eV
原始总能量
-166.6768
eV

电子结构

间接带隙
5.0383
eV
直接带隙
5.0383
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_60_spg2

分解产物

HoBO3 TbBO3

计算时间

2024-04-06 16:31:24

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: agm011669002).

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 agm011669002
data_agm011669002
_cell_length_a     5.01890
_cell_length_b     6.31815
_cell_length_c     8.06790
_cell_angle_alpha  106.79855
_cell_angle_beta   90.00239
_cell_angle_gamma  90.00099
_cell_volume       244.91761
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  B1 B 0.49976 0.99968 0.75147 1.00000
  B2 B 0.00013 0.49876 0.24931 1.00000
  B3 B 0.50024 0.00032 0.24853 1.00000
  B4 B 0.99987 0.50124 0.75069 1.00000
  O1 O 0.77666 0.00013 0.75253 1.00000
  O2 O 0.27661 0.50048 0.24992 1.00000
  O3 O 0.86128 0.63779 0.38706 1.00000
  O4 O 0.35917 0.13688 0.88933 1.00000
  O5 O 0.36313 0.86240 0.61170 1.00000
  O6 O 0.86280 0.35872 0.11128 1.00000
  O7 O 0.22334 0.99987 0.24747 1.00000
  O8 O 0.72339 0.49952 0.75008 1.00000
  O9 O 0.13872 0.36221 0.61294 1.00000
  O10 O 0.64083 0.86312 0.11067 1.00000
  O11 O 0.63687 0.13760 0.38830 1.00000
  O12 O 0.13720 0.64128 0.88872 1.00000
获取直接链接