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Ca(PrGa)3

Alexandria ALEX

Alex-ID: agm003545136 · Space group: Cmmm (#65)

Basic Information

Formula
Ca(PrGa)3
Alex-ID
agm003545136
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
398.28
ų
Cell a
7.4259
Å
Cell b
7.4259
Å
Cell c
7.2235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrGa)3
Ca
2.00 · 14.3%
Pr
6.00 · 42.9%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.4087
eV/atom
Corrected total energy
-56.6050
eV
Raw total energy
-56.6050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.9499
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

PrGa CaPrGa

Computed at

2022-04-25 20:07:21.037926

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: agm003545136).

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 agm003545136
data_agm003545136
_cell_length_a     7.42586
_cell_length_b     7.42586
_cell_length_c     7.22349
_cell_angle_alpha  89.99595
_cell_angle_beta   89.99595
_cell_angle_gamma  90.90282
_cell_volume       398.27873
_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
  Ca1 Ca 0.72158 0.72158 0.99999 1.00000
  Ca2 Ca 0.27842 0.27842 0.00001 1.00000
  Pr1 Pr 0.75706 0.75706 0.49999 1.00000
  Pr2 Pr 0.26847 0.73153 0.50000 1.00000
  Pr3 Pr 0.73153 0.26847 0.50000 1.00000
  Pr4 Pr 0.22357 0.77643 0.00000 1.00000
  Pr5 Pr 0.77643 0.22357 0.00000 1.00000
  Pr6 Pr 0.24294 0.24294 0.50001 1.00000
  Ga1 Ga 0.00002 0.00002 0.26219 1.00000
  Ga2 Ga 0.00002 0.50001 0.75565 1.00000
  Ga3 Ga 0.50001 0.00002 0.75565 1.00000
  Ga4 Ga 0.99998 0.49999 0.24435 1.00000
  Ga5 Ga 0.49999 0.99998 0.24435 1.00000
  Ga6 Ga 0.99998 0.99998 0.73781 1.00000
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