CaMnP2O7

Alexandria ALEX

Alex-ID: agm005226098 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaMnP2O7

Alex-ID

agm005226098

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

272.94

Å³

晶胞参数 a

6.6216

晶胞参数 b

6.6715

晶胞参数 c

6.8222

α 角

65.93

β 角

86.52

γ 角

82.72

组成

元素组成（原子分数）

组成信息

化学式

CaMnP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9058

eV/atom

校正后总能量

-177.3255

原始总能量

-164.1318

电子结构

间接带隙

4.0504

直接带隙

4.3658

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABC2D7_44_spg2

分解产物

CaMnP2O7

计算时间

2023-05-09 05:32:09.186940

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: agm005226098).

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 agm005226098
data_agm005226098
_cell_length_a     6.62164
_cell_length_b     6.67146
_cell_length_c     6.82224
_cell_angle_alpha  65.92845
_cell_angle_beta   86.52158
_cell_angle_gamma  82.71774
_cell_volume       272.93758
_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 0.86040 0.27085 0.17021 1.00000
  Ca2 Ca 0.13960 0.72915 0.82979 1.00000
  Mn1 Mn 0.65293 0.10479 0.76404 1.00000
  Mn2 Mn 0.34707 0.89521 0.23596 1.00000
  P1 P 0.15004 0.23139 0.74793 1.00000
  P2 P 0.84996 0.76861 0.25207 1.00000
  P3 P 0.63460 0.64026 0.67498 1.00000
  P4 P 0.36540 0.35974 0.32502 1.00000
  O1 O 0.76591 0.60485 0.47852 1.00000
  O2 O 0.23409 0.39515 0.52148 1.00000
  O3 O 0.98452 0.10738 0.71241 1.00000
  O4 O 0.01548 0.89262 0.28759 1.00000
  O5 O 0.58012 0.25642 0.41400 1.00000
  O6 O 0.41988 0.74358 0.58600 1.00000
  O7 O 0.36322 0.59715 0.15429 1.00000
  O8 O 0.63678 0.40285 0.84571 1.00000
  O9 O 0.92604 0.61743 0.14060 1.00000
  O10 O 0.07396 0.38257 0.85940 1.00000
  O11 O 0.67119 0.94511 0.13663 1.00000
  O12 O 0.32881 0.05489 0.86337 1.00000
  O13 O 0.25354 0.20829 0.26312 1.00000
  O14 O 0.74646 0.79171 0.73688 1.00000

获取直接链接