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NaMg2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377469 · 空间群: P1 (#1)

基础信息

化学式
NaMg2P2(H2O5)2
Alex-ID
agm007377469
元素数
5
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
201.63
ų
晶胞参数 a
5.3546
Å
晶胞参数 b
5.3900
Å
晶胞参数 c
7.7297
Å
α 角
103.86
°
β 角
104.81
°
γ 角
101.08
°

组成

元素组成(原子分数)
组成信息
化学式
NaMg2P2(H2O5)2
Na
1.00 · 5.3%
Mg
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
0.0660
eV/atom
形成能
-2.3196
eV/atom
校正后总能量
-121.9407
eV
原始总能量
-114.9178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1216
eV
费米能级态密度
4.7116
总磁矩
1.0630
μB

其他信息

原型 ID

AB2C2D4E10_41_spg1

分解产物

NaMg3P3(HO6)2 NaMg2P2HO8 NaO4 H2O

计算时间

2024-05-09 20:35:10.174610

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: agm007377469).

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 agm007377469
data_agm007377469
_cell_length_a     5.35461
_cell_length_b     5.39003
_cell_length_c     7.72971
_cell_angle_alpha  103.86164
_cell_angle_beta   104.80584
_cell_angle_gamma  101.07590
_cell_volume       201.63179
_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
  Na1 Na 0.63373 0.93602 0.10548 1.00000
  Mg1 Mg 0.51301 0.00461 0.50966 1.00000
  Mg2 Mg 0.98852 0.48918 0.98913 1.00000
  P1 P 0.41335 0.55670 0.73592 1.00000
  P2 P 0.57441 0.44398 0.25790 1.00000
  H1 H 0.04255 0.13402 0.70762 1.00000
  H2 H 0.85856 0.94329 0.78755 1.00000
  H3 H 0.99391 0.85946 0.31529 1.00000
  H4 H 0.15600 0.06160 0.22642 1.00000
  O1 O 0.26497 0.63706 0.88013 1.00000
  O2 O 0.34111 0.69993 0.58816 1.00000
  O3 O 0.71330 0.36409 0.10698 1.00000
  O4 O 0.64444 0.28512 0.39541 1.00000
  O5 O 0.32739 0.25172 0.64855 1.00000
  O6 O 0.72129 0.66303 0.84550 1.00000
  O7 O 0.67439 0.74917 0.34868 1.00000
  O8 O 0.26487 0.34993 0.15757 1.00000
  O9 O 0.13150 0.88457 0.24970 1.00000
  O10 O 0.88021 0.11152 0.75148 1.00000
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