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NaPr3Ga2

Alexandria ALEX

Alex-ID: agm031893504 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaPr3Ga2
Alex-ID
agm031893504
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
173.84
ų
Cell a
3.6956
Å
Cell b
3.6956
Å
Cell c
12.7287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr3Ga2
Na
1.00 · 16.7%
Pr
3.00 · 50.0%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.3042
eV/atom
Corrected total energy
-23.5548
eV
Raw total energy
-23.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
3.6050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4749_spg47

Decomposition

Pr5Ga3 PrGa Na

Computed at

2025-04-14 03:57:56

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: agm031893504).

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 agm031893504
data_agm031893504
_cell_length_a     3.69561
_cell_length_b     3.69561
_cell_length_c     12.72874
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.84315
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.70935 1.00000
  Pr3 Pr 0.00000 0.00000 0.29065 1.00000
  Ga1 Ga 0.50000 0.50000 0.84565 1.00000
  Ga2 Ga 0.50000 0.50000 0.15435 1.00000
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