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Ca(Pr2Ga)4

Alexandria ALEX

Alex-ID: agm098092956 · Space group: P1 (#1)

Basic Information

Formula
Ca(Pr2Ga)4
Alex-ID
agm098092956
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
400.97
ų
Cell a
3.7286
Å
Cell b
11.3120
Å
Cell c
10.4091
Å
α angle
66.03
°
β angle
90.16
°
γ angle
88.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pr2Ga)4
Ca
1.00 · 7.7%
Pr
8.00 · 61.5%
Ga
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.2554
eV/atom
Corrected total energy
-55.7114
eV
Raw total energy
-55.7114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
14.0211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_800_spg8

Decomposition

Pr5Ga3 CaPrGa Pr

Computed at

2025-06-07 06:53:58

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: agm098092956).

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 agm098092956
data_agm098092956
_cell_length_a     3.72857
_cell_length_b     11.31196
_cell_length_c     10.40911
_cell_angle_alpha  66.02745
_cell_angle_beta   90.16057
_cell_angle_gamma  88.44592
_cell_volume       400.96510
_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 0.61528 0.94389 0.91057 1.00000
  Pr1 Pr 0.14605 0.24646 0.28466 1.00000
  Pr2 Pr 0.66148 0.61147 0.01643 1.00000
  Pr3 Pr 0.66399 0.53309 0.68945 1.00000
  Pr4 Pr 0.16182 0.24922 0.65685 1.00000
  Pr5 Pr 0.62068 0.92469 0.30986 1.00000
  Pr6 Pr 0.64424 0.50355 0.36251 1.00000
  Pr7 Pr 0.72142 0.20652 0.99615 1.00000
  Pr8 Pr 0.15446 0.83139 0.66314 1.00000
  Ga1 Ga 0.13073 0.75730 0.16746 1.00000
  Ga2 Ga 0.18535 0.42713 0.95126 1.00000
  Ga3 Ga 0.14166 0.69195 0.44539 1.00000
  Ga4 Ga 0.65286 0.07334 0.54626 1.00000
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