导航

HEAS Data Platform · 材料科学计算数据库

LaCe3(BO3)4

Alexandria ALEX

Alex-ID: agm011668636 · 空间群: P-1 (#2)

基础信息

化学式
LaCe3(BO3)4
Alex-ID
agm011668636
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
277.42
ų
晶胞参数 a
5.1664
Å
晶胞参数 b
6.7002
Å
晶胞参数 c
8.4622
Å
α 角
108.72
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaCe3(BO3)4
La
1.00 · 5.0%
Ce
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
0.0159
eV/atom
形成能
-3.4086
eV/atom
校正后总能量
-177.1085
eV
原始总能量
-168.6810
eV

电子结构

间接带隙
0.2081
eV
直接带隙
0.2100
eV
费米能级态密度
7.9319
总磁矩
3.0022
μB

其他信息

原型 ID

AB3C4D12_60_spg2

分解产物

LaBO3 CeBO3

计算时间

2024-05-26 20:13:53.791486

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: agm011668636).

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 agm011668636
data_agm011668636
_cell_length_a     5.16643
_cell_length_b     6.70017
_cell_length_c     8.46221
_cell_angle_alpha  108.72441
_cell_angle_beta   90.00424
_cell_angle_gamma  89.99830
_cell_volume       277.42353
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  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
  B1 B 0.50045 0.00056 0.74872 1.00000
  B2 B 0.99966 0.50094 0.25056 1.00000
  B3 B 0.49955 0.99944 0.25128 1.00000
  B4 B 0.00034 0.49906 0.74944 1.00000
  O1 O 0.76929 0.99991 0.74720 1.00000
  O2 O 0.26876 0.49851 0.24959 1.00000
  O3 O 0.86639 0.63519 0.38572 1.00000
  O4 O 0.36881 0.13616 0.88403 1.00000
  O5 O 0.36352 0.86525 0.61600 1.00000
  O6 O 0.86365 0.36828 0.11589 1.00000
  O7 O 0.23071 0.00009 0.25280 1.00000
  O8 O 0.73124 0.50149 0.75041 1.00000
  O9 O 0.13361 0.36481 0.61428 1.00000
  O10 O 0.63119 0.86384 0.11597 1.00000
  O11 O 0.63648 0.13475 0.38400 1.00000
  O12 O 0.13635 0.63172 0.88411 1.00000
获取直接链接