Mn2P3O10

Alexandria ALEX

Alex-ID: agm005239896 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Mn2P3O10

Alex-ID

agm005239896

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

370.69

Å³

晶胞参数 a

8.6611

晶胞参数 b

4.7647

晶胞参数 c

9.1128

α 角

80.30

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn2P3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0278

eV/atom

形成能

-2.5074

eV/atom

校正后总能量

-243.5245

原始总能量

-222.7553

电子结构

间接带隙

0.1706

直接带隙

0.2505

费米能级态密度

3.6561

总磁矩

18.0000

μB

其他信息

原型 ID

A2B3C10_5_spg11

分解产物

MnPO4 Mn(PO3)2

计算时间

2023-05-14 06:14:39.497342

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: agm005239896).

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 agm005239896
data_agm005239896
_cell_length_a     8.66111
_cell_length_b     4.76466
_cell_length_c     9.11285
_cell_angle_alpha  80.30296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.68954
_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 0.56116 0.05005 0.67480 1.00000
  Mn2 Mn 0.06116 0.94995 0.32520 1.00000
  Mn3 Mn 0.43884 0.94995 0.32520 1.00000
  Mn4 Mn 0.93884 0.05005 0.67480 1.00000
  P1 P 0.75000 0.33720 0.17891 1.00000
  P2 P 0.25000 0.66280 0.82109 1.00000
  P3 P 0.25000 0.39812 0.54581 1.00000
  P4 P 0.75000 0.60188 0.45419 1.00000
  P5 P 0.75000 0.48634 0.85070 1.00000
  P6 P 0.25000 0.51366 0.14930 1.00000
  O1 O 0.10218 0.82836 0.79981 1.00000
  O2 O 0.89829 0.76648 0.48045 1.00000
  O3 O 0.25000 0.70275 0.45570 1.00000
  O4 O 0.75000 0.54055 0.02143 1.00000
  O5 O 0.60218 0.17164 0.20019 1.00000
  O6 O 0.10143 0.66073 0.17893 1.00000
  O7 O 0.75000 0.58377 0.28034 1.00000
  O8 O 0.25000 0.41623 0.71966 1.00000
  O9 O 0.39857 0.66073 0.17893 1.00000
  O10 O 0.25000 0.19506 0.23631 1.00000
  O11 O 0.75000 0.80494 0.76369 1.00000
  O12 O 0.60171 0.76648 0.48045 1.00000
  O13 O 0.10171 0.23352 0.51955 1.00000
  O14 O 0.75000 0.29725 0.54430 1.00000
  O15 O 0.60143 0.33927 0.82107 1.00000
  O16 O 0.89782 0.17164 0.20019 1.00000
  O17 O 0.89857 0.33927 0.82107 1.00000
  O18 O 0.25000 0.45945 0.97857 1.00000
  O19 O 0.39829 0.23352 0.51955 1.00000
  O20 O 0.39782 0.82836 0.79981 1.00000

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