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Pr7SmGa4

Alexandria ALEX

Alex-ID: agm003667063 · Space group: C2/m (#12)

Basic Information

Formula
Pr7SmGa4
Alex-ID
agm003667063
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.89
ų
Cell a
5.7258
Å
Cell b
9.3734
Å
Cell c
7.5541
Å
α angle
77.46
°
β angle
67.73
°
γ angle
72.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7SmGa4
Pr
7.00 · 58.3%
Sm
1.00 · 8.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.2006
eV/atom
Corrected total energy
-52.7351
eV
Raw total energy
-52.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
12.9984
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

PrSmGa2 Pr5Ga3 Pr

Computed at

2022-04-26 13:51:50.184241

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: agm003667063).

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 agm003667063
data_agm003667063
_cell_length_a     5.72583
_cell_length_b     9.37341
_cell_length_c     7.55414
_cell_angle_alpha  77.46056
_cell_angle_beta   67.72909
_cell_angle_gamma  72.21599
_cell_volume       354.89051
_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 0.79523 0.88017 0.52938 1.00000
  Pr2 Pr 0.20477 0.11983 0.47062 1.00000
  Pr3 Pr 0.06592 0.61274 0.25543 1.00000
  Pr4 Pr 0.93408 0.38726 0.74457 1.00000
  Pr5 Pr 0.29550 0.64368 0.76531 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.70450 0.35632 0.23469 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.55141 0.24403 0.65315 1.00000
  Ga2 Ga 0.44859 0.75597 0.34685 1.00000
  Ga3 Ga 0.67839 0.66941 0.97382 1.00000
  Ga4 Ga 0.32161 0.33059 0.02618 1.00000
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