Li3MnV(PO4)3

Alexandria ALEX

Alex-ID: agm005262155 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3MnV(PO4)3

Alex-ID

agm005262155

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

478.09

Å³

晶胞参数 a

9.2119

晶胞参数 b

8.4078

晶胞参数 c

8.4156

α 角

60.05

β 角

61.73

γ 角

88.52

组成

元素组成（原子分数）

组成信息

化学式

Li3MnV(PO4)3

6.00 · 15.0%

2.00 · 5.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0450

eV/atom

形成能

-2.6246

eV/atom

校正后总能量

-304.4996

原始总能量

-280.9189

电子结构

间接带隙

0.4676

直接带隙

0.4685

费米能级态密度

0.4293

总磁矩

12.0000

μB

其他信息

原型 ID

ABC3D3E12_59_spg1

分解产物

Li2MnP2O7 LiVPO5

计算时间

2024-10-17 23:14:18

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: agm005262155).

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 agm005262155
data_agm005262155
_cell_length_a     9.21186
_cell_length_b     8.40785
_cell_length_c     8.41561
_cell_angle_alpha  60.05173
_cell_angle_beta   61.73208
_cell_angle_gamma  88.52402
_cell_volume       478.09184
_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 0.15184 0.72375 0.19830 1.00000
  Li2 Li 0.14646 0.33681 0.92921 1.00000
  Li3 Li 0.58663 0.78313 0.68183 1.00000
  Li4 Li 0.86557 0.68311 0.05694 1.00000
  Li5 Li 0.90424 0.94825 0.34975 1.00000
  Li6 Li 0.86909 0.25482 0.80919 1.00000
  Mn1 Mn 0.56080 0.85645 0.29171 1.00000
  Mn2 Mn 0.43917 0.15131 0.69927 1.00000
  V1 V 0.04213 0.34204 0.31122 1.00000
  V2 V 0.96049 0.65136 0.69510 1.00000
  P1 P 0.25375 0.04710 0.20312 1.00000
  P2 P 0.25397 0.45393 0.49927 1.00000
  P3 P 0.23391 0.74351 0.81030 1.00000
  P4 P 0.75559 0.26041 0.20088 1.00000
  P5 P 0.75641 0.53967 0.50890 1.00000
  P6 P 0.74557 0.96285 0.77674 1.00000
  O1 O 0.11052 0.84973 0.35507 1.00000
  O2 O 0.26948 0.14217 0.98051 1.00000
  O3 O 0.17061 0.17131 0.29611 1.00000
  O4 O 0.18156 0.46531 0.35800 1.00000
  O5 O 0.10108 0.45607 0.69518 1.00000
  O6 O 0.09364 0.77839 0.75186 1.00000
  O7 O 0.41887 0.03286 0.19305 1.00000
  O8 O 0.28168 0.25453 0.60928 1.00000
  O9 O 0.40915 0.61957 0.36028 1.00000
  O10 O 0.17544 0.52303 0.99639 1.00000
  O11 O 0.24127 0.86224 0.89851 1.00000
  O12 O 0.40940 0.77688 0.62525 1.00000
  O13 O 0.58707 0.19471 0.41220 1.00000
  O14 O 0.75322 0.13711 0.11561 1.00000
  O15 O 0.80297 0.47726 0.02777 1.00000
  O16 O 0.59305 0.39395 0.61996 1.00000
  O17 O 0.74150 0.74786 0.41242 1.00000
  O18 O 0.56756 0.97297 0.80342 1.00000
  O19 O 0.90776 0.22312 0.24498 1.00000
  O20 O 0.90788 0.53839 0.30821 1.00000
  O21 O 0.82137 0.50165 0.66247 1.00000
  O22 O 0.80687 0.84241 0.67412 1.00000
  O23 O 0.74203 0.87225 0.98734 1.00000
  O24 O 0.87259 0.16936 0.62246 1.00000

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