MnZn(PO3)4

Alexandria ALEX

Alex-ID: agm021998043 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

MnZn(PO3)4

Alex-ID

agm021998043

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

460.15

Å³

晶胞参数 a

7.4127

晶胞参数 b

7.4127

晶胞参数 c

10.1274

α 角

67.00

β 角

113.00

γ 角

109.74

组成

元素组成（原子分数）

组成信息

化学式

MnZn(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0022

eV/atom

形成能

-2.5410

eV/atom

校正后总能量

-274.6481

原始总能量

-254.4314

电子结构

间接带隙

4.0440

直接带隙

4.0900

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABC4D12_66_spg2

分解产物

Mn(PO3)2 Zn(PO3)2

计算时间

2024-12-19 14:03:59

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: agm021998043).

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 agm021998043
data_agm021998043
_cell_length_a     7.41268
_cell_length_b     7.41268
_cell_length_c     10.12738
_cell_angle_alpha  67.00364
_cell_angle_beta   112.99636
_cell_angle_gamma  109.74363
_cell_volume       460.14642
_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
  Mn1 Mn 0.04812 0.04812 0.25000 1.00000
  Mn2 Mn 0.95188 0.95188 0.75000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  P1 P 0.29885 0.68577 0.30566 1.00000
  P2 P 0.68577 0.29885 0.19434 1.00000
  P3 P 0.70115 0.31423 0.69434 1.00000
  P4 P 0.31423 0.70115 0.80566 1.00000
  P5 P 0.26219 0.27359 0.52503 1.00000
  P6 P 0.27359 0.26219 0.97497 1.00000
  P7 P 0.73781 0.72641 0.47497 1.00000
  P8 P 0.72641 0.73781 0.02503 1.00000
  O1 O 0.53251 0.69311 0.34106 1.00000
  O2 O 0.69311 0.53251 0.15894 1.00000
  O3 O 0.46749 0.30689 0.65894 1.00000
  O4 O 0.30689 0.46749 0.84106 1.00000
  O5 O 0.23083 0.49965 0.43959 1.00000
  O6 O 0.49965 0.23083 0.06041 1.00000
  O7 O 0.76917 0.50035 0.56041 1.00000
  O8 O 0.50035 0.76917 0.93959 1.00000
  O9 O 0.18874 0.65101 0.15717 1.00000
  O10 O 0.65101 0.18874 0.34283 1.00000
  O11 O 0.81126 0.34899 0.84283 1.00000
  O12 O 0.34899 0.81126 0.65717 1.00000
  O13 O 0.28473 0.87098 0.32854 1.00000
  O14 O 0.87098 0.28473 0.17146 1.00000
  O15 O 0.71527 0.12902 0.67146 1.00000
  O16 O 0.12902 0.71527 0.82854 1.00000
  O17 O 0.29835 0.19464 0.42129 1.00000
  O18 O 0.19464 0.29835 0.07871 1.00000
  O19 O 0.70165 0.80536 0.57871 1.00000
  O20 O 0.80536 0.70165 0.92129 1.00000
  O21 O 0.09466 0.16051 0.59040 1.00000
  O22 O 0.16051 0.09466 0.90960 1.00000
  O23 O 0.90534 0.83949 0.40960 1.00000
  O24 O 0.83949 0.90534 0.09040 1.00000

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