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Mg2NiP2(H2O5)2

Alexandria ALEX

Alex-ID: agm006301693 · Space group: P1 (#1)

Basic Information

Formula
Mg2NiP2(H2O5)2
Alex-ID
agm006301693
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.87
ų
Cell a
5.1534
Å
Cell b
6.0101
Å
Cell c
8.6186
Å
α angle
106.40
°
β angle
80.19
°
γ angle
118.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NiP2(H2O5)2
Mg
2.00 · 10.5%
Ni
1.00 · 5.3%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.5370
eV/atom
Formation energy
-1.7517
eV/atom
Corrected total energy
-115.6159
eV
Raw total energy
-106.4290
eV

Electronic Structure

Indirect band gap
2.4781
eV
Direct band gap
2.8194
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9945
μB

Additional Information

Prototype ID

AB2C2D4E10_115_spg1

Decomposition

NiPH3O5 Mg3(PO4)2 MgNiPHO5 H2O

Computed at

2024-05-04 06:22:55.289334

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006301693).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006301693
data_agm006301693
_cell_length_a     5.15342
_cell_length_b     6.01007
_cell_length_c     8.61862
_cell_angle_alpha  106.40131
_cell_angle_beta   80.18784
_cell_angle_gamma  118.00378
_cell_volume       225.86894
_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 0.11226 0.39231 0.26158 1.00000
  Mg2 Mg 0.20277 0.58461 0.94375 1.00000
  Ni1 Ni 0.49004 0.16477 0.02597 1.00000
  P1 P 0.43104 0.07207 0.39131 1.00000
  P2 P 0.26653 0.14764 0.64705 1.00000
  H1 H 0.04426 0.90989 0.67588 1.00000
  H2 H 0.73152 0.24659 0.67742 1.00000
  H3 H 0.57473 0.60231 0.07092 1.00000
  H4 H 0.83233 0.58498 0.18482 1.00000
  O1 O 0.63467 0.89409 0.94064 1.00000
  O2 O 0.53933 0.18747 0.73885 1.00000
  O3 O 0.38271 0.44776 0.05919 1.00000
  O4 O 0.31279 0.78025 0.36355 1.00000
  O5 O 0.76362 0.22787 0.40724 1.00000
  O6 O 0.09184 0.87464 0.93878 1.00000
  O7 O 0.16552 0.35891 0.71677 1.00000
  O8 O 0.30807 0.16032 0.28143 1.00000
  O9 O 0.87918 0.44911 0.11476 1.00000
  O10 O 0.84928 0.90727 0.04224 1.00000
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