MgMn3VCr2(PO4)6

Alexandria ALEX

Alex-ID: agm005290191 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgMn3VCr2(PO4)6

Alex-ID

agm005290191

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

452.13

Å³

晶胞参数 a

8.3577

晶胞参数 b

8.6947

晶胞参数 c

8.8238

α 角

60.12

β 角

59.76

γ 角

59.76

组成

元素组成（原子分数）

组成信息

化学式

MgMn3VCr2(PO4)6

1.00 · 2.7%

3.00 · 8.1%

1.00 · 2.7%

2.00 · 5.4%

6.00 · 16.2%

24.00 · 64.9%

能量与稳定性

凸包上方能量

0.1053

eV/atom

形成能

-2.5333

eV/atom

校正后总能量

-302.6568

原始总能量

-275.0513

电子结构

间接带隙

0.3870

直接带隙

0.4121

费米能级态密度

0.7836

总磁矩

22.0000

μB

其他信息

原型 ID

ABC2D3E6F24_17_spg1

分解产物

Mn5V2(P2O7)4 CrPO4 Mg2Mn(PO4)2 V4Cr2O13 Mn2P2O7

计算时间

2024-10-13 04:30:34

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: agm005290191).

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 agm005290191
data_agm005290191
_cell_length_a     8.35767
_cell_length_b     8.69473
_cell_length_c     8.82385
_cell_angle_alpha  60.11547
_cell_angle_beta   59.75639
_cell_angle_gamma  59.76113
_cell_volume       452.13228
_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
  Mg1 Mg 0.72669 0.12194 0.40125 1.00000
  Mn1 Mn 0.04479 0.64470 0.64456 1.00000
  Mn2 Mn 0.44565 0.84671 0.85811 1.00000
  Mn3 Mn 0.95354 0.35602 0.34687 1.00000
  V1 V 0.55809 0.14864 0.13669 1.00000
  Cr1 Cr 0.00833 0.99665 0.99158 1.00000
  Cr2 Cr 0.48772 0.51021 0.50699 1.00000
  P1 P 0.26446 0.24166 0.55365 1.00000
  P2 P 0.22119 0.95279 0.25739 1.00000
  P3 P 0.25555 0.55376 0.93990 1.00000
  P4 P 0.74544 0.44931 0.05674 1.00000
  P5 P 0.74455 0.04199 0.76392 1.00000
  P6 P 0.77586 0.74621 0.43293 1.00000
  O1 O 0.01125 0.08326 0.33417 1.00000
  O2 O 0.06516 0.52804 0.08949 1.00000
  O3 O 0.08155 0.28758 0.52370 1.00000
  O4 O 0.24609 0.08223 0.75256 1.00000
  O5 O 0.45532 0.17832 0.39687 1.00000
  O6 O 0.29119 0.39787 0.56816 1.00000
  O7 O 0.20733 0.93067 0.09877 1.00000
  O8 O 0.28813 0.75434 0.39683 1.00000
  O9 O 0.56202 0.60083 0.01081 1.00000
  O10 O 0.29093 0.56580 0.74376 1.00000
  O11 O 0.77348 0.23650 0.09084 1.00000
  O12 O 0.56606 0.97544 0.87301 1.00000
  O13 O 0.36540 0.04949 0.19398 1.00000
  O14 O 0.23638 0.75779 0.91416 1.00000
  O15 O 0.70226 0.42524 0.26411 1.00000
  O16 O 0.43783 0.39858 0.98947 1.00000
  O17 O 0.68772 0.23039 0.59895 1.00000
  O18 O 0.77917 0.08723 0.89493 1.00000
  O19 O 0.69095 0.60826 0.45807 1.00000
  O20 O 0.64999 0.85299 0.57641 1.00000
  O21 O 0.78090 0.90793 0.23259 1.00000
  O22 O 0.98470 0.65495 0.43098 1.00000
  O23 O 0.93418 0.47594 0.91029 1.00000
  O24 O 0.93014 0.89830 0.68793 1.00000

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