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Rb2NaGaP2

Alexandria ALEX

Alex-ID: agm044840552 · Space group: Pccm (#49)

Alexandria Database API

Basic Information

Formula
Rb2NaGaP2
Alex-ID
agm044840552
Elements
4
Sites
12
Space group
Pccm (#49)
Crystal system
orthorhombic
Volume
338.19
ų
Cell a
6.5007
Å
Cell b
6.7798
Å
Cell c
7.6733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaGaP2
Rb
4.00 · 33.3%
Na
2.00 · 16.7%
Ga
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.4337
eV/atom
Corrected total energy
-39.4111
eV
Raw total energy
-39.4111
eV

Electronic Structure

Indirect band gap
1.0777
eV
Direct band gap
1.1838
eV
DOS at Fermi level
-0.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_636_spg6

Decomposition

Rb2NaGaP2

Computed at

2024-10-23 18:07:08.435710

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: agm044840552).

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 agm044840552
data_agm044840552
_cell_length_a     6.50071
_cell_length_b     6.77978
_cell_length_c     7.67325
_cell_angle_alpha  89.99817
_cell_angle_beta   90.00412
_cell_angle_gamma  90.00153
_cell_volume       338.18595
_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
  Rb1 Rb 0.50033 0.75285 0.84631 1.00000
  Rb2 Rb 0.49967 0.24715 0.15369 1.00000
  Rb3 Rb 0.00022 0.75287 0.15368 1.00000
  Rb4 Rb 0.99978 0.24713 0.84632 1.00000
  Na1 Na 0.75000 0.50000 0.49984 1.00000
  Na2 Na 0.25000 0.50000 0.50016 1.00000
  Ga1 Ga 0.75000 0.99999 0.49993 1.00000
  Ga2 Ga 0.25000 0.00001 0.50007 1.00000
  P1 P 0.50008 0.19926 0.67056 1.00000
  P2 P 0.00007 0.80073 0.67054 1.00000
  P3 P 0.99993 0.19927 0.32946 1.00000
  P4 P 0.49992 0.80074 0.32944 1.00000
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