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PrTm3(BO3)4

Alexandria ALEX

Alex-ID: agm011687656 · 空间群: P-1 (#2)

基础信息

化学式
PrTm3(BO3)4
Alex-ID
agm011687656
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
243.26
ų
晶胞参数 a
5.0053
Å
晶胞参数 b
6.2950
Å
晶胞参数 c
8.0643
Å
α 角
106.79
°
β 角
90.12
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
PrTm3(BO3)4
Pr
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
0.0296
eV/atom
形成能
-3.5188
eV/atom
校正后总能量
-174.7822
eV
原始总能量
-166.3547
eV

电子结构

间接带隙
4.9860
eV
直接带隙
4.9860
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 PrBO3

计算时间

2024-04-06 16:25:03

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: agm011687656).

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 agm011687656
data_agm011687656
_cell_length_a     5.00531
_cell_length_b     6.29498
_cell_length_c     8.06429
_cell_angle_alpha  106.78798
_cell_angle_beta   90.11844
_cell_angle_gamma  90.00852
_cell_volume       243.26268
_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
  Pr1 Pr 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 0.50165 0.00219 0.74178 1.00000
  B2 B 0.99868 0.50701 0.25388 1.00000
  B3 B 0.49835 0.99781 0.25822 1.00000
  B4 B 0.00132 0.49299 0.74612 1.00000
  O1 O 0.77750 0.00019 0.73534 1.00000
  O2 O 0.27707 0.49642 0.25059 1.00000
  O3 O 0.86251 0.64202 0.39547 1.00000
  O4 O 0.37685 0.14690 0.88326 1.00000
  O5 O 0.35316 0.85745 0.61147 1.00000
  O6 O 0.85406 0.37877 0.11350 1.00000
  O7 O 0.22250 0.99981 0.26466 1.00000
  O8 O 0.72293 0.50358 0.74942 1.00000
  O9 O 0.13749 0.35798 0.60453 1.00000
  O10 O 0.62315 0.85310 0.11674 1.00000
  O11 O 0.64684 0.14255 0.38853 1.00000
  O12 O 0.14594 0.62123 0.88650 1.00000
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