Li3Eu2(BO3)3

Alexandria ALEX

Alex-ID: agm005222458 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Li3Eu2(BO3)3

Alex-ID

agm005222458

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

452.68

Å³

晶胞参数 a

7.2285

晶胞参数 b

6.1643

晶胞参数 c

10.8937

α 角

90.00

β 角

90.00

γ 角

111.16

组成

元素组成（原子分数）

组成信息

化学式

Li3Eu2(BO3)3

6.00 · 17.6%

4.00 · 11.8%

6.00 · 17.6%

18.00 · 52.9%

能量与稳定性

凸包上方能量

0.1553

eV/atom

形成能

-2.7255

eV/atom

校正后总能量

-274.5598

原始总能量

-261.9186

电子结构

间接带隙

0.0000

直接带隙

0.0078

费米能级态密度

48.9465

总磁矩

0.7141

μB

其他信息

原型 ID

A2B3C3D9_54_spg4

分解产物

Li6Eu(BO3)3 EuBO3

计算时间

2024-10-18 14:23:52

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: agm005222458).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005222458
data_agm005222458
_cell_length_a     7.22846
_cell_length_b     6.16431
_cell_length_c     10.89365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.15899
_cell_volume       452.67985
_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
  Li1 Li 0.27827 0.32994 0.83882 1.00000
  Li2 Li 0.72173 0.67006 0.33882 1.00000
  Li3 Li 0.11156 0.74415 0.84334 1.00000
  Li4 Li 0.88844 0.25585 0.34334 1.00000
  Li5 Li 0.62376 0.67732 0.88230 1.00000
  Li6 Li 0.37624 0.32268 0.38230 1.00000
  Eu1 Eu 0.01883 0.94752 0.59717 1.00000
  Eu2 Eu 0.98117 0.05248 0.09717 1.00000
  Eu3 Eu 0.48824 0.93649 0.48892 1.00000
  Eu4 Eu 0.51176 0.06351 0.98892 1.00000
  B1 B 0.13016 0.51979 0.63143 1.00000
  B2 B 0.86984 0.48021 0.13143 1.00000
  B3 B 0.70297 0.43590 0.74895 1.00000
  B4 B 0.29703 0.56410 0.24895 1.00000
  B5 B 0.21757 0.61026 0.03322 1.00000
  B6 B 0.78243 0.38974 0.53322 1.00000
  O1 O 0.24962 0.74518 0.65832 1.00000
  O2 O 0.75038 0.25482 0.15832 1.00000
  O3 O 0.98730 0.50485 0.53323 1.00000
  O4 O 0.01270 0.49515 0.03323 1.00000
  O5 O 0.13837 0.32353 0.68166 1.00000
  O6 O 0.86163 0.67647 0.18166 1.00000
  O7 O 0.68101 0.29426 0.64225 1.00000
  O8 O 0.31899 0.70574 0.14225 1.00000
  O9 O 0.84320 0.65633 0.75259 1.00000
  O10 O 0.15680 0.34367 0.25259 1.00000
  O11 O 0.56753 0.35416 0.84118 1.00000
  O12 O 0.43247 0.64584 0.34118 1.00000
  O13 O 0.24572 0.03278 0.44936 1.00000
  O14 O 0.75428 0.96722 0.94936 1.00000
  O15 O 0.79216 0.94318 0.45653 1.00000
  O16 O 0.20784 0.05682 0.95653 1.00000
  O17 O 0.32186 0.64261 0.92724 1.00000
  O18 O 0.67814 0.35739 0.42724 1.00000

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