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PmSm7Ga4

Alexandria ALEX

Alex-ID: agm003667067 · Space group: C2/m (#12)

Basic Information

Formula
PmSm7Ga4
Alex-ID
agm003667067
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.33
ų
Cell a
5.5962
Å
Cell b
9.1814
Å
Cell c
7.4680
Å
α angle
77.20
°
β angle
68.00
°
γ angle
72.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm7Ga4
Pm
1.00 · 8.3%
Sm
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-52.2962
eV
Raw total energy
-52.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1634
Total magnetisation
0.2812
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Sm3Ga2 PmSm2 Pm

Computed at

2022-04-08 23:15:24.250888

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: agm003667067).

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 agm003667067
data_agm003667067
_cell_length_a     5.59624
_cell_length_b     9.18143
_cell_length_c     7.46805
_cell_angle_alpha  77.19573
_cell_angle_beta   67.99555
_cell_angle_gamma  72.25637
_cell_volume       336.32600
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.79334 0.87859 0.53474 1.00000
  Sm2 Sm 0.20666 0.12141 0.46526 1.00000
  Sm3 Sm 0.06529 0.61186 0.25756 1.00000
  Sm4 Sm 0.93471 0.38814 0.74244 1.00000
  Sm5 Sm 0.29616 0.64301 0.76467 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.70384 0.35699 0.23533 1.00000
  Ga1 Ga 0.55357 0.24203 0.65084 1.00000
  Ga2 Ga 0.44643 0.75797 0.34916 1.00000
  Ga3 Ga 0.67975 0.66948 0.97102 1.00000
  Ga4 Ga 0.32025 0.33052 0.02898 1.00000
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