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Na2MgP2O7

Alexandria ALEX

Alex-ID: agm011528044 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2MgP2O7
Alex-ID
agm011528044
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.25
ų
Cell a
5.3571
Å
Cell b
6.5173
Å
Cell c
8.8848
Å
α angle
110.01
°
β angle
89.13
°
γ angle
92.25
°

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
0.0080
eV/atom
Formation energy
-2.7856
eV/atom
Corrected total energy
-166.3745
eV
Raw total energy
-156.5424
eV

Electronic Structure

Indirect band gap
4.7417
eV
Direct band gap
4.7417
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_38_spg2

Decomposition

Na5P3O10 Na3Mg2P5O16 Na4Mg3P4O15

Computed at

2024-08-24 23:53:09.664609

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: agm011528044).

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 agm011528044
data_agm011528044
_cell_length_a     5.35713
_cell_length_b     6.51728
_cell_length_c     8.88477
_cell_angle_alpha  110.00758
_cell_angle_beta   89.12727
_cell_angle_gamma  92.25137
_cell_volume       291.25476
_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 0.73818 0.11694 0.11788 1.00000
  Na2 Na 0.26182 0.88306 0.88212 1.00000
  Na3 Na 0.23042 0.66125 0.48236 1.00000
  Na4 Na 0.76958 0.33875 0.51764 1.00000
  Mg1 Mg 0.23063 0.29025 0.73238 1.00000
  Mg2 Mg 0.76937 0.70975 0.26762 1.00000
  P1 P 0.76603 0.64500 0.85640 1.00000
  P2 P 0.70256 0.93398 0.65974 1.00000
  P3 P 0.23397 0.35500 0.14360 1.00000
  P4 P 0.29744 0.06602 0.34026 1.00000
  O1 O 0.57351 0.00506 0.33176 1.00000
  O2 O 0.42649 0.99494 0.66824 1.00000
  O3 O 0.74808 0.72007 0.52092 1.00000
  O4 O 0.26270 0.11362 0.16807 1.00000
  O5 O 0.01346 0.56487 0.77156 1.00000
  O6 O 0.46285 0.49148 0.22330 1.00000
  O7 O 0.53715 0.50852 0.77670 1.00000
  O8 O 0.73730 0.88638 0.83193 1.00000
  O9 O 0.89077 0.11732 0.67200 1.00000
  O10 O 0.77803 0.72014 0.03770 1.00000
  O11 O 0.10923 0.88268 0.32800 1.00000
  O12 O 0.22197 0.27986 0.96230 1.00000
  O13 O 0.25192 0.27993 0.47908 1.00000
  O14 O 0.98654 0.43513 0.22844 1.00000
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