CaMg2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm006303692 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaMg2P2(H2O5)2

Alex-ID

agm006303692

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

209.97

Å³

晶胞参数 a

5.3392

晶胞参数 b

5.5723

晶胞参数 c

7.6292

α 角

85.53

β 角

106.27

γ 角

105.50

组成

元素组成（原子分数）

组成信息

化学式

CaMg2P2(H2O5)2

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0524

eV/atom

形成能

-2.5456

eV/atom

校正后总能量

-126.9183

原始总能量

-119.8953

电子结构

间接带隙

4.4785

直接带隙

4.4802

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E10_44_spg1

分解产物

Ca19Mg2(PO4)14 Mg3(PO4)2 H2O

计算时间

2024-05-04 02:20:33.650032

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: agm006303692).

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 agm006303692
data_agm006303692
_cell_length_a     5.33917
_cell_length_b     5.57233
_cell_length_c     7.62924
_cell_angle_alpha  85.53016
_cell_angle_beta   106.27480
_cell_angle_gamma  105.49562
_cell_volume       209.96539
_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 0.24776 0.07905 0.85369 1.00000
  Mg1 Mg 0.45906 0.70262 0.44957 1.00000
  Mg2 Mg 0.01221 0.46933 0.02420 1.00000
  P1 P 0.51978 0.69129 0.81294 1.00000
  P2 P 0.54513 0.24592 0.24211 1.00000
  H1 H 0.89120 0.38164 0.65355 1.00000
  H2 H 0.71257 0.14007 0.72440 1.00000
  H3 H 0.91397 0.63343 0.30713 1.00000
  H4 H 0.10251 0.87570 0.22686 1.00000
  O1 O 0.35744 0.67796 0.95402 1.00000
  O2 O 0.46435 0.91713 0.68161 1.00000
  O3 O 0.66301 0.27615 0.07438 1.00000
  O4 O 0.62175 0.03057 0.36122 1.00000
  O5 O 0.40548 0.46544 0.68027 1.00000
  O6 O 0.82942 0.74376 0.89130 1.00000
  O7 O 0.65251 0.49281 0.35729 1.00000
  O8 O 0.22997 0.19605 0.15638 1.00000
  O9 O 0.09204 0.69890 0.26948 1.00000
  O10 O 0.89233 0.27503 0.76173 1.00000

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