导航

HEAS Data Platform · 材料科学计算数据库

Ce3Tm(BO3)4

Alexandria ALEX

Alex-ID: agm011685200 · 空间群: P-1 (#2)

基础信息

化学式
Ce3Tm(BO3)4
Alex-ID
agm011685200
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
264.28
ų
晶胞参数 a
5.1056
Å
晶胞参数 b
6.5416
Å
晶胞参数 c
8.3191
Å
α 角
72.02
°
β 角
89.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Tm(BO3)4
Ce
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
0.0174
eV/atom
形成能
-3.4210
eV/atom
校正后总能量
-176.9021
eV
原始总能量
-168.4746
eV

电子结构

间接带隙
0.2754
eV
直接带隙
0.2872
eV
费米能级态密度
6.3728
总磁矩
0.9413
μB

其他信息

原型 ID

AB3C4D12_60_spg2

分解产物

CeBO3 TmBO3

计算时间

2024-04-21 09:45:35.277362

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: agm011685200).

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 agm011685200
data_agm011685200
_cell_length_a     5.10565
_cell_length_b     6.54164
_cell_length_c     8.31907
_cell_angle_alpha  72.01674
_cell_angle_beta   89.90588
_cell_angle_gamma  90.00453
_cell_volume       264.27689
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50054 0.00252 0.75909 1.00000
  B2 B 0.99958 0.50739 0.24575 1.00000
  B3 B 0.49946 0.99748 0.24091 1.00000
  B4 B 0.00042 0.49261 0.75425 1.00000
  O1 O 0.22824 0.00043 0.76549 1.00000
  O2 O 0.72853 0.49540 0.25032 1.00000
  O3 O 0.14054 0.36848 0.37726 1.00000
  O4 O 0.64955 0.87396 0.89152 1.00000
  O5 O 0.62638 0.13219 0.61473 1.00000
  O6 O 0.12747 0.65295 0.11169 1.00000
  O7 O 0.77176 0.99957 0.23451 1.00000
  O8 O 0.27147 0.50460 0.74968 1.00000
  O9 O 0.85946 0.63152 0.62274 1.00000
  O10 O 0.35045 0.12604 0.10848 1.00000
  O11 O 0.37362 0.86781 0.38527 1.00000
  O12 O 0.87253 0.34705 0.88831 1.00000
获取直接链接