Li4MnZn3(BO3)4

Alexandria ALEX

Alex-ID: agm010980069 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li4MnZn3(BO3)4

Alex-ID

agm010980069

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

257.14

Å³

晶胞参数 a

5.0977

晶胞参数 b

6.3528

晶胞参数 c

8.8892

α 角

103.59

β 角

91.65

γ 角

112.06

组成

元素组成（原子分数）

组成信息

化学式

Li4MnZn3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0029

eV/atom

形成能

-2.4444

eV/atom

校正后总能量

-165.5337

原始总能量

-155.4254

电子结构

间接带隙

2.9472

直接带隙

3.2210

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB3C4D4E12_6_spg1

分解产物

LiMnBO3 Li8MnZn7(BO3)8

计算时间

2024-07-21 16:22:30.856401

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: agm010980069).

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 agm010980069
data_agm010980069
_cell_length_a     5.09774
_cell_length_b     6.35280
_cell_length_c     8.88921
_cell_angle_alpha  103.58669
_cell_angle_beta   91.65301
_cell_angle_gamma  112.05728
_cell_volume       257.14104
_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 0.52768 0.34667 0.87878 1.00000
  Li2 Li 0.01663 0.33508 0.38250 1.00000
  Li3 Li 0.97897 0.66095 0.62085 1.00000
  Li4 Li 0.48113 0.66617 0.11745 1.00000
  Mn1 Mn 0.44528 0.20508 0.18789 1.00000
  Zn1 Zn 0.56167 0.81571 0.81735 1.00000
  Zn2 Zn 0.93757 0.18868 0.68326 1.00000
  Zn3 Zn 0.05807 0.80532 0.31605 1.00000
  B1 B 0.03731 0.75173 0.96489 1.00000
  B2 B 0.45639 0.24691 0.53956 1.00000
  B3 B 0.53220 0.73916 0.46378 1.00000
  B4 B 0.97376 0.25739 0.03154 1.00000
  O1 O 0.74716 0.70082 0.95991 1.00000
  O2 O 0.16008 0.73456 0.82942 1.00000
  O3 O 0.79046 0.18396 0.88954 1.00000
  O4 O 0.33996 0.27010 0.67607 1.00000
  O5 O 0.74788 0.30139 0.53987 1.00000
  O6 O 0.27910 0.17286 0.39697 1.00000
  O7 O 0.70633 0.81662 0.60832 1.00000
  O8 O 0.24268 0.68981 0.45990 1.00000
  O9 O 0.65042 0.70626 0.32665 1.00000
  O10 O 0.20618 0.81882 0.11013 1.00000
  O11 O 0.86058 0.26948 0.16984 1.00000
  O12 O 0.26251 0.31646 0.02950 1.00000

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