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YTm3(BO3)4

Alexandria ALEX

Alex-ID: agm011685362 · 空间群: P-1 (#2)

基础信息

化学式
YTm3(BO3)4
Alex-ID
agm011685362
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
235.49
ų
晶胞参数 a
4.9697
Å
晶胞参数 b
6.2071
Å
晶胞参数 c
7.9527
Å
α 角
106.28
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YTm3(BO3)4
Y
1.00 · 5.0%
Tm
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0211
eV/atom
形成能
-3.5478
eV/atom
校正后总能量
-177.0415
eV
原始总能量
-168.6140
eV

电子结构

间接带隙
5.1898
eV
直接带隙
5.1898
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

TmBO3 YBO3

计算时间

2024-04-06 16:39:07

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: agm011685362).

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 agm011685362
data_agm011685362
_cell_length_a     4.96967
_cell_length_b     6.20714
_cell_length_c     7.95266
_cell_angle_alpha  106.27600
_cell_angle_beta   90.00731
_cell_angle_gamma  89.99979
_cell_volume       235.48734
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50029 0.00073 0.74745 1.00000
  B2 B 0.99973 0.50204 0.25120 1.00000
  B3 B 0.49971 0.99927 0.25255 1.00000
  B4 B 0.00027 0.49796 0.74880 1.00000
  O1 O 0.77932 0.00027 0.74593 1.00000
  O2 O 0.27941 0.49912 0.25014 1.00000
  O3 O 0.86075 0.64074 0.39179 1.00000
  O4 O 0.36413 0.14226 0.88786 1.00000
  O5 O 0.35830 0.85917 0.60991 1.00000
  O6 O 0.85811 0.36514 0.11110 1.00000
  O7 O 0.22068 0.99973 0.25407 1.00000
  O8 O 0.72059 0.50088 0.74986 1.00000
  O9 O 0.13925 0.35926 0.60821 1.00000
  O10 O 0.63587 0.85774 0.11214 1.00000
  O11 O 0.64170 0.14083 0.39009 1.00000
  O12 O 0.14189 0.63486 0.88890 1.00000
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