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CaMn2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm005244723 · 空间群: P1 (#1)

基础信息

化学式
CaMn2P2(H2O5)2
Alex-ID
agm005244723
元素数
5
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
223.32
ų
晶胞参数 a
5.4180
Å
晶胞参数 b
5.6741
Å
晶胞参数 c
7.8660
Å
α 角
84.75
°
β 角
73.82
°
γ 角
74.09
°

组成

元素组成(原子分数)
组成信息
化学式
CaMn2P2(H2O5)2
Ca
1.00 · 5.3%
Mn
2.00 · 10.5%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.0446
eV/atom
形成能
-2.3156
eV/atom
校正后总能量
-137.6975
eV
原始总能量
-127.3129
eV

电子结构

间接带隙
3.2982
eV
直接带隙
3.3359
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C2D4E10_44_spg1

分解产物

CaPHO4 Mn3(PO4)2 Ca5P3HO13 H2O

计算时间

2023-05-07 21:59:31.312386

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: agm005244723).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005244723
data_agm005244723
_cell_length_a     5.41803
_cell_length_b     5.67407
_cell_length_c     7.86604
_cell_angle_alpha  84.74586
_cell_angle_beta   73.82417
_cell_angle_gamma  74.08850
_cell_volume       223.31801
_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 0.25208 0.92004 0.14144 1.00000
  Mn1 Mn 0.45510 0.30689 0.54849 1.00000
  Mn2 Mn 0.01647 0.53108 0.97442 1.00000
  P1 P 0.52545 0.29849 0.18419 1.00000
  P2 P 0.54189 0.76168 0.75981 1.00000
  H1 H 0.90068 0.62480 0.35087 1.00000
  H2 H 0.71581 0.86018 0.28026 1.00000
  H3 H 0.90071 0.36335 0.69831 1.00000
  H4 H 0.09471 0.11804 0.77249 1.00000
  O1 O 0.37216 0.31122 0.04270 1.00000
  O2 O 0.46449 0.07703 0.31186 1.00000
  O3 O 0.65514 0.73008 0.92473 1.00000
  O4 O 0.62391 0.96983 0.64040 1.00000
  O5 O 0.41171 0.52759 0.30503 1.00000
  O6 O 0.83195 0.24531 0.11221 1.00000
  O7 O 0.64452 0.51867 0.65152 1.00000
  O8 O 0.23069 0.81789 0.84197 1.00000
  O9 O 0.07868 0.29339 0.73066 1.00000
  O10 O 0.89636 0.73158 0.24648 1.00000
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