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Pr8MgGa4

Alexandria ALEX

Alex-ID: agm097549548 · Space group: P1 (#1)

Basic Information

Formula
Pr8MgGa4
Alex-ID
agm097549548
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
378.61
ų
Cell a
4.4827
Å
Cell b
9.9616
Å
Cell c
10.2624
Å
α angle
56.90
°
β angle
81.73
°
γ angle
81.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8MgGa4
Pr
8.00 · 61.5%
Mg
1.00 · 7.7%
Ga
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-55.4525
eV
Raw total energy
-55.4525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
14.2293
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Pr5Ga3 PrMgGa Pr

Computed at

2025-06-16 19:57:34

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: agm097549548).

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 agm097549548
data_agm097549548
_cell_length_a     4.48268
_cell_length_b     9.96157
_cell_length_c     10.26245
_cell_angle_alpha  56.89501
_cell_angle_beta   81.73428
_cell_angle_gamma  81.58134
_cell_volume       378.61178
_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
  Pr1 Pr 0.81817 0.10520 0.20675 1.00000
  Pr2 Pr 0.79426 0.64630 0.20779 1.00000
  Pr3 Pr 0.78555 0.69957 0.66064 1.00000
  Pr4 Pr 0.59921 0.16564 0.60639 1.00000
  Pr5 Pr 0.33143 0.75481 0.39881 1.00000
  Pr6 Pr 0.24078 0.35090 0.28124 1.00000
  Pr7 Pr 0.36713 0.38570 0.85149 1.00000
  Pr8 Pr 0.19362 0.79993 0.86561 1.00000
  Mg1 Mg 0.44655 0.99452 0.00899 1.00000
  Ga1 Ga 0.96103 0.16499 0.83940 1.00000
  Ga2 Ga 0.78454 0.49279 0.01478 1.00000
  Ga3 Ga 0.95775 0.44677 0.55533 1.00000
  Ga4 Ga 0.21994 0.99288 0.50278 1.00000
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