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Yb4MgTi2O10

Alexandria ALEX

Alex-ID: agm005288730 · 空间群: P1 (#1)

基础信息

化学式
Yb4MgTi2O10
Alex-ID
agm005288730
元素数
4
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
230.59
ų
晶胞参数 a
5.4693
Å
晶胞参数 b
6.4199
Å
晶胞参数 c
8.1164
Å
α 角
67.90
°
β 角
86.36
°
γ 角
61.87
°

组成

元素组成(原子分数)
组成信息
化学式
Yb4MgTi2O10
Yb
4.00 · 23.5%
Mg
1.00 · 5.9%
Ti
2.00 · 11.8%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.1593
eV/atom
形成能
-3.3452
eV/atom
校正后总能量
-129.9385
eV
原始总能量
-122.9156
eV

电子结构

间接带隙
0.0037
eV
直接带隙
0.0153
eV
费米能级态密度
55.3926
总磁矩
-2.1055
μB

其他信息

原型 ID

AB2C4D10_53_spg1

分解产物

YbTiO3 Yb2O3 MgO

计算时间

2024-10-14 14:05:13

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: agm005288730).

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 agm005288730
data_agm005288730
_cell_length_a     5.46933
_cell_length_b     6.41989
_cell_length_c     8.11641
_cell_angle_alpha  67.89657
_cell_angle_beta   86.35513
_cell_angle_gamma  61.87083
_cell_volume       230.58505
_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
  Yb1 Yb 0.64186 0.74814 0.71388 1.00000
  Yb2 Yb 0.59084 0.77255 0.23415 1.00000
  Yb3 Yb 0.37569 0.28507 0.78159 1.00000
  Yb4 Yb 0.36443 0.27727 0.28874 1.00000
  Mg1 Mg 0.84070 0.34071 0.09847 1.00000
  Ti1 Ti 0.01399 0.01842 0.54425 1.00000
  Ti2 Ti 0.00659 0.94761 0.99151 1.00000
  O1 O 0.79046 0.81451 0.95397 1.00000
  O2 O 0.38632 0.88561 0.45632 1.00000
  O3 O 0.05486 0.68691 0.62729 1.00000
  O4 O 0.72995 0.33657 0.86407 1.00000
  O5 O 0.36304 0.64371 0.10190 1.00000
  O6 O 0.92539 0.35119 0.33283 1.00000
  O7 O 0.61476 0.15974 0.55704 1.00000
  O8 O 0.16971 0.01975 0.74299 1.00000
  O9 O 0.23881 0.17068 0.05657 1.00000
  O10 O 0.83009 0.00156 0.19906 1.00000
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