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Sm2GaP3Pd7

Alexandria ALEX

Alex-ID: agm020176967 · Space group: I-4m2 (#119)

Basic Information

Formula
Sm2GaP3Pd7
Alex-ID
agm020176967
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
224.76
ų
Cell a
13.5412
Å
Cell b
13.5412
Å
Cell c
13.5412
Å
α angle
162.49
°
β angle
162.49
°
γ angle
24.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaP3Pd7
Sm
2.00 · 15.4%
Ga
1.00 · 7.7%
P
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8963
eV/atom
Corrected total energy
-76.7078
eV
Raw total energy
-76.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
6.1802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Sm2GaP3Pd7

Computed at

2024-11-05 03:50:43.123325

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: agm020176967).

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 agm020176967
data_agm020176967
_cell_length_a     13.54124
_cell_length_b     13.54124
_cell_length_c     13.54124
_cell_angle_alpha  162.48774
_cell_angle_beta   162.48774
_cell_angle_gamma  24.86444
_cell_volume       224.76333
_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
  Sm1 Sm 0.33574 0.33574 0.00000 1.00000
  Sm2 Sm 0.66426 0.66426 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  P1 P 0.11917 0.11917 0.00000 1.00000
  P2 P 0.88083 0.88083 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.07209 0.57209 0.50000 1.00000
  Pd2 Pd 0.57105 0.07105 0.50000 1.00000
  Pd3 Pd 0.92895 0.42895 0.50000 1.00000
  Pd4 Pd 0.42791 0.92791 0.50000 1.00000
  Pd5 Pd 0.20922 0.20922 0.00000 1.00000
  Pd6 Pd 0.79078 0.79078 0.00000 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
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