Navigation

HEAS Data Platform · Materials Science Database

NaBe2P2O7

Alexandria ALEX

Alex-ID: agm004589623 · Space group: R32 (#155)

Basic Information

Formula
NaBe2P2O7
Alex-ID
agm004589623
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
155.05
ų
Cell a
4.9439
Å
Cell b
4.9439
Å
Cell c
7.8616
Å
α angle
71.67
°
β angle
71.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe2P2O7
Na
1.00 · 8.3%
Be
2.00 · 16.7%
P
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
-2.5231
eV/atom
Corrected total energy
-84.5763
eV
Raw total energy
-79.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2165
eV
DOS at Fermi level
0.8914
Total magnetisation
0.4382
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

NaBePO4 Be(PO3)2 BeO P

Computed at

2022-06-25 08:48:11.705053

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: agm004589623).

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 agm004589623
data_agm004589623
_cell_length_a     4.94388
_cell_length_b     4.94388
_cell_length_c     7.86163
_cell_angle_alpha  71.67354
_cell_angle_beta   71.67354
_cell_angle_gamma  60.00000
_cell_volume       155.05381
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.74220 0.74220 0.77339 1.00000
  Be2 Be 0.25780 0.25780 0.22661 1.00000
  P1 P 0.92811 0.92811 0.21566 1.00000
  P2 P 0.07189 0.07189 0.78434 1.00000
  O1 O 0.16053 0.97659 0.27981 1.00000
  O2 O 0.58307 0.16053 0.27981 1.00000
  O3 O 0.97659 0.58307 0.27981 1.00000
  O4 O 0.41693 0.02341 0.72019 1.00000
  O5 O 0.83947 0.41693 0.72019 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.02341 0.83947 0.72019 1.00000
Get direct link