CaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm020073847 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaMn2(P2O7)2

Alex-ID

agm020073847

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

263.50

Å³

晶胞参数 a

4.8364

晶胞参数 b

7.1734

晶胞参数 c

8.0638

α 角

86.28

β 角

85.55

γ 角

71.01

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

0.0000

eV/atom

形成能

-2.6822

eV/atom

校正后总能量

-167.7216

原始总能量

-154.5279

电子结构

间接带隙

1.2055

直接带隙

1.2575

费米能级态密度

-0.0034

总磁矩

7.9969

μB

其他信息

原型 ID

AB2C4D14_27_spg1

分解产物

CaMn2(P2O7)2

计算时间

2024-12-08 23:01:04

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: agm020073847).

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 agm020073847
data_agm020073847
_cell_length_a     4.83644
_cell_length_b     7.17339
_cell_length_c     8.06379
_cell_angle_alpha  86.27572
_cell_angle_beta   85.54591
_cell_angle_gamma  71.01030
_cell_volume       263.50437
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.97591 0.61877 0.75758 1.00000
  P2 P 0.02409 0.38123 0.24242 1.00000
  P3 P 0.40238 0.21005 0.71883 1.00000
  P4 P 0.59762 0.78995 0.28117 1.00000
  O1 O 0.09047 0.20649 0.36471 1.00000
  O2 O 0.90953 0.79351 0.63529 1.00000
  O3 O 0.30594 0.43082 0.19720 1.00000
  O4 O 0.69406 0.56918 0.80280 1.00000
  O5 O 0.11211 0.66221 0.91350 1.00000
  O6 O 0.88789 0.33779 0.08650 1.00000
  O7 O 0.20801 0.43694 0.66991 1.00000
  O8 O 0.46614 0.78877 0.11296 1.00000
  O9 O 0.53386 0.21123 0.88704 1.00000
  O10 O 0.80184 0.91505 0.26685 1.00000
  O11 O 0.19816 0.08495 0.73315 1.00000
  O12 O 0.37629 0.82671 0.43095 1.00000
  O13 O 0.62371 0.17329 0.56905 1.00000
  O14 O 0.79199 0.56306 0.33009 1.00000

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