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Dy3Tm(BO3)4

Alexandria ALEX

Alex-ID: agm011681978 · 空间群: P-1 (#2)

基础信息

化学式
Dy3Tm(BO3)4
Alex-ID
agm011681978
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
240.39
ų
晶胞参数 a
4.9959
Å
晶胞参数 b
6.2644
Å
晶胞参数 c
8.0126
Å
α 角
73.46
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Tm(BO3)4
Dy
3.00 · 15.0%
Tm
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
0.0290
eV/atom
形成能
-3.5349
eV/atom
校正后总能量
-175.1886
eV
原始总能量
-166.7611
eV

电子结构

间接带隙
5.1010
eV
直接带隙
5.1010
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 DyBO3

计算时间

2024-04-12 15:15:11

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: agm011681978).

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 agm011681978
data_agm011681978
_cell_length_a     4.99589
_cell_length_b     6.26438
_cell_length_c     8.01263
_cell_angle_alpha  73.46358
_cell_angle_beta   89.99349
_cell_angle_gamma  90.00049
_cell_volume       240.39292
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50030 0.00059 0.75235 1.00000
  B2 B 0.99978 0.50196 0.24893 1.00000
  B3 B 0.49970 0.99941 0.24765 1.00000
  B4 B 0.00022 0.49804 0.75107 1.00000
  O1 O 0.22206 0.99994 0.75371 1.00000
  O2 O 0.72216 0.49942 0.24989 1.00000
  O3 O 0.13950 0.36195 0.38696 1.00000
  O4 O 0.64242 0.86333 0.89062 1.00000
  O5 O 0.63696 0.13790 0.61138 1.00000
  O6 O 0.13715 0.64334 0.11040 1.00000
  O7 O 0.77794 0.00006 0.24629 1.00000
  O8 O 0.27784 0.50058 0.75011 1.00000
  O9 O 0.86050 0.63805 0.61304 1.00000
  O10 O 0.35758 0.13667 0.10938 1.00000
  O11 O 0.36304 0.86210 0.38862 1.00000
  O12 O 0.86285 0.35666 0.88960 1.00000
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