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Na2MgP2O7

Alexandria ALEX

Alex-ID: agm033872965 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na2MgP2O7
Alex-ID
agm033872965
Elements
4
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
305.52
ų
Cell a
8.8046
Å
Cell b
5.1600
Å
Cell c
6.9695
Å
α angle
74.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgP2O7
Na
4.00 · 16.7%
Mg
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-2.7905
eV/atom
Corrected total energy
-166.4914
eV
Raw total energy
-156.6593
eV

Electronic Structure

Indirect band gap
4.7544
eV
Direct band gap
4.7544
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D7_49_spg4

Decomposition

Na5P3O10 Na3Mg2P5O16 Na4Mg3P4O15

Computed at

2024-10-01 14:58:07.838003

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: agm033872965).

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 agm033872965
data_agm033872965
_cell_length_a     8.80462
_cell_length_b     5.16003
_cell_length_c     6.96951
_cell_angle_alpha  74.77132
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.52086
_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 0.12871 0.30146 0.67379 1.00000
  Na2 Na 0.62871 0.69854 0.32621 1.00000
  Na3 Na 0.33580 0.78270 0.97246 1.00000
  Na4 Na 0.83580 0.21730 0.02754 1.00000
  Mg1 Mg 0.49812 0.29355 0.71980 1.00000
  Mg2 Mg 0.99812 0.70645 0.28020 1.00000
  P1 P 0.80287 0.13971 0.50289 1.00000
  P2 P 0.30287 0.86029 0.49711 1.00000
  P3 P 0.22019 0.24065 0.10983 1.00000
  P4 P 0.72019 0.75935 0.89017 1.00000
  O1 O 0.66583 0.52430 0.81500 1.00000
  O2 O 0.16583 0.47570 0.18500 1.00000
  O3 O 0.32368 0.33635 0.92659 1.00000
  O4 O 0.82368 0.66365 0.07341 1.00000
  O5 O 0.91830 0.36545 0.48055 1.00000
  O6 O 0.41830 0.63455 0.51945 1.00000
  O7 O 0.63833 0.23442 0.49736 1.00000
  O8 O 0.13833 0.76558 0.50264 1.00000
  O9 O 0.32974 0.03584 0.64067 1.00000
  O10 O 0.82974 0.96416 0.35933 1.00000
  O11 O 0.59240 0.94182 0.93228 1.00000
  O12 O 0.09240 0.05818 0.06772 1.00000
  O13 O 0.83506 0.95154 0.72982 1.00000
  O14 O 0.33506 0.04846 0.27018 1.00000
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