Mg3P2(H22O15)2

Alexandria ALEX

Alex-ID: agm005223393 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg3P2(H22O15)2

Alex-ID

agm005223393

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

666.99

Å³

晶胞参数 a

6.8292

晶胞参数 b

7.0134

晶胞参数 c

15.8714

α 角

87.15

β 角

94.69

γ 角

118.31

组成

元素组成（原子分数）

组成信息

化学式

Mg3P2(H22O15)2

3.00 · 3.8%

2.00 · 2.5%

44.00 · 55.7%

30.00 · 38.0%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-1.6481

eV/atom

校正后总能量

-437.0963

原始总能量

-416.0276

电子结构

间接带隙

4.9180

直接带隙

4.9410

费米能级态密度

0.0000

总磁矩

0.1404

μB

其他信息

原型 ID

A2B3C30D44_1_spg2

分解产物

Mg3(PO4)2 H2O

计算时间

2024-10-05 03:11:24

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: agm005223393).

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 agm005223393
data_agm005223393
_cell_length_a     6.82922
_cell_length_b     7.01345
_cell_length_c     15.87138
_cell_angle_alpha  87.15397
_cell_angle_beta   94.69418
_cell_angle_gamma  118.30523
_cell_volume       666.99429
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.78839 0.88034 0.34886 1.00000
  Mg3 Mg 0.21161 0.11966 0.65114 1.00000
  P1 P 0.89780 0.45636 0.75837 1.00000
  P2 P 0.10220 0.54364 0.24163 1.00000
  H1 H 0.00881 0.67130 0.40038 1.00000
  H2 H 0.99119 0.32870 0.59962 1.00000
  H3 H 0.98622 0.21831 0.51206 1.00000
  H4 H 0.01378 0.78169 0.48794 1.00000
  H5 H 0.96774 0.31483 0.38206 1.00000
  H6 H 0.03226 0.68517 0.61794 1.00000
  H7 H 0.72124 0.17454 0.41232 1.00000
  H8 H 0.27876 0.82546 0.58768 1.00000
  H9 H 0.85389 0.82383 0.73879 1.00000
  H10 H 0.14611 0.17617 0.26121 1.00000
  H11 H 0.84890 0.05265 0.73824 1.00000
  H12 H 0.15110 0.94735 0.26176 1.00000
  H13 H 0.76609 0.92215 0.15286 1.00000
  H14 H 0.23391 0.07785 0.84714 1.00000
  H15 H 0.87297 0.77039 0.14257 1.00000
  H16 H 0.12703 0.22961 0.85743 1.00000
  H17 H 0.78053 0.65570 0.88483 1.00000
  H18 H 0.21947 0.34430 0.11517 1.00000
  H19 H 0.73907 0.57446 0.98156 1.00000
  H20 H 0.26093 0.42554 0.01844 1.00000
  H21 H 0.77685 0.16221 0.89644 1.00000
  H22 H 0.22315 0.83779 0.10356 1.00000
  H23 H 0.73394 0.20247 0.99100 1.00000
  H24 H 0.26606 0.79753 0.00900 1.00000
  H25 H 0.50482 0.07832 0.77341 1.00000
  H26 H 0.49518 0.92168 0.22659 1.00000
  H27 H 0.72230 0.15500 0.22774 1.00000
  H28 H 0.27770 0.84500 0.77226 1.00000
  H29 H 0.74299 0.38848 0.10495 1.00000
  H30 H 0.25701 0.61152 0.89505 1.00000
  H31 H 0.50489 0.30883 0.05417 1.00000
  H32 H 0.49511 0.69117 0.94583 1.00000
  H33 H 0.71713 0.51953 0.25482 1.00000
  H34 H 0.28287 0.48047 0.74518 1.00000
  H35 H 0.48361 0.52627 0.25604 1.00000
  H36 H 0.51639 0.47373 0.74396 1.00000
  H37 H 0.64638 0.32802 0.60902 1.00000
  H38 H 0.35362 0.67198 0.39098 1.00000
  H39 H 0.49297 0.25002 0.52102 1.00000
  H40 H 0.50703 0.74998 0.47898 1.00000
  H41 H 0.55739 0.38369 0.37951 1.00000
  H42 H 0.44261 0.61631 0.62049 1.00000
  H43 H 0.64149 0.85076 0.62122 1.00000
  H44 H 0.35851 0.14924 0.37878 1.00000
  O1 O 0.89275 0.45921 0.65974 1.00000
  O2 O 0.10725 0.54079 0.34026 1.00000
  O3 O 0.78067 0.21612 0.79000 1.00000
  O4 O 0.21933 0.78388 0.21000 1.00000
  O5 O 0.77551 0.57986 0.78586 1.00000
  O6 O 0.22449 0.42014 0.21414 1.00000
  O7 O 0.85392 0.42959 0.20570 1.00000
  O8 O 0.14608 0.57041 0.79430 1.00000
  O9 O 0.93668 0.74021 0.43066 1.00000
  O10 O 0.06332 0.25979 0.56934 1.00000
  O11 O 0.86543 0.17063 0.41052 1.00000
  O12 O 0.13457 0.82937 0.58948 1.00000
  O13 O 0.89155 0.96089 0.70495 1.00000
  O14 O 0.10845 0.03911 0.29505 1.00000
  O15 O 0.83212 0.87098 0.11121 1.00000
  O16 O 0.16788 0.12902 0.88879 1.00000
  O17 O 0.76874 0.70111 0.94248 1.00000
  O18 O 0.23126 0.29889 0.05752 1.00000
  O19 O 0.78906 0.12348 0.95723 1.00000
  O20 O 0.21094 0.87652 0.04277 1.00000
  O21 O 0.66290 0.99475 0.23691 1.00000
  O22 O 0.33710 0.00525 0.76309 1.00000
  O23 O 0.66527 0.35836 0.04703 1.00000
  O24 O 0.33473 0.64164 0.95297 1.00000
  O25 O 0.63578 0.57946 0.28646 1.00000
  O26 O 0.36422 0.42054 0.71354 1.00000
  O27 O 0.50817 0.76394 0.41644 1.00000
  O28 O 0.49183 0.23606 0.58356 1.00000
  O29 O 0.50045 0.24354 0.41079 1.00000
  O30 O 0.49955 0.75646 0.58921 1.00000

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