CaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005263318 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaMn2(P2O7)2

Alex-ID

agm005263318

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

284.66

Å³

晶胞参数 a

5.1725

晶胞参数 b

6.2335

晶胞参数 c

9.5541

α 角

102.50

β 角

97.72

γ 角

104.92

组成

元素组成（原子分数）

组成信息

化学式

CaMn2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0430

eV/atom

形成能

-2.6392

eV/atom

校正后总能量

-166.8180

原始总能量

-153.6242

电子结构

间接带隙

0.8216

直接带隙

0.9106

费米能级态密度

-0.0878

总磁矩

7.9532

μB

其他信息

原型 ID

AB2C4D14_41_spg1

分解产物

CaMn2(P2O7)2

计算时间

2023-05-08 19:23:45.650739

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: agm005263318).

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 agm005263318
data_agm005263318
_cell_length_a     5.17253
_cell_length_b     6.23347
_cell_length_c     9.55413
_cell_angle_alpha  102.49668
_cell_angle_beta   97.71964
_cell_angle_gamma  104.91690
_cell_volume       284.66224
_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
  Ca1 Ca 0.81814 0.26892 0.02763 1.00000
  Mn1 Mn 0.28296 0.76278 0.36613 1.00000
  Mn2 Mn 0.72717 0.24378 0.63175 1.00000
  P1 P 0.15276 0.23840 0.39249 1.00000
  P2 P 0.24637 0.17077 0.84529 1.00000
  P3 P 0.74627 0.82636 0.15184 1.00000
  P4 P 0.86977 0.76895 0.61365 1.00000
  O1 O 0.30256 0.45433 0.35187 1.00000
  O2 O 0.35794 0.10235 0.42216 1.00000
  O3 O 0.50760 0.23480 0.78371 1.00000
  O4 O 0.91253 0.66149 0.17630 1.00000
  O5 O 0.69765 0.86466 0.00190 1.00000
  O6 O 0.01814 0.73189 0.48816 1.00000
  O7 O 0.08885 0.90183 0.76129 1.00000
  O8 O 0.93413 0.09402 0.24640 1.00000
  O9 O 0.00868 0.28189 0.51861 1.00000
  O10 O 0.33124 0.19287 0.00700 1.00000
  O11 O 0.03787 0.30066 0.82055 1.00000
  O12 O 0.48703 0.78369 0.21603 1.00000
  O13 O 0.66730 0.90847 0.58465 1.00000
  O14 O 0.70366 0.54738 0.64120 1.00000

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