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Sm16Mg3GaPd4

Alexandria ALEX

Alex-ID: agm020902840 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sm16Mg3GaPd4
Alex-ID
agm020902840
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
689.98
ų
Cell a
9.9154
Å
Cell b
9.9154
Å
Cell c
9.9154
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm16Mg3GaPd4
Sm
16.00 · 66.7%
Mg
3.00 · 12.5%
Ga
1.00 · 4.2%
Pd
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.3602
eV/atom
Corrected total energy
-112.8061
eV
Raw total energy
-112.8061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4365
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Sm3Pd Sm3Ga2 SmMgPd Sm

Computed at

2024-12-19 07:15:21

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: agm020902840).

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 agm020902840
data_agm020902840
_cell_length_a     9.91544
_cell_length_b     9.91544
_cell_length_c     9.91544
_cell_angle_alpha  60.04239
_cell_angle_beta   60.04239
_cell_angle_gamma  60.04239
_cell_volume       689.98195
_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 0.92937 0.56588 0.56588 1.00000
  Sm2 Sm 0.56588 0.92937 0.56588 1.00000
  Sm3 Sm 0.56588 0.56588 0.92937 1.00000
  Sm4 Sm 0.56522 0.93382 0.93382 1.00000
  Sm5 Sm 0.93382 0.56522 0.93382 1.00000
  Sm6 Sm 0.93382 0.93382 0.56522 1.00000
  Sm7 Sm 0.81022 0.19024 0.19024 1.00000
  Sm8 Sm 0.19024 0.81022 0.19024 1.00000
  Sm9 Sm 0.19024 0.19024 0.81022 1.00000
  Sm10 Sm 0.19480 0.80557 0.80557 1.00000
  Sm11 Sm 0.80557 0.19480 0.80557 1.00000
  Sm12 Sm 0.80557 0.80557 0.19480 1.00000
  Sm13 Sm 0.35056 0.35056 0.35056 1.00000
  Sm14 Sm 0.35314 0.35314 0.94530 1.00000
  Sm15 Sm 0.35314 0.94530 0.35314 1.00000
  Sm16 Sm 0.94530 0.35314 0.35314 1.00000
  Mg1 Mg 0.57968 0.57968 0.26757 1.00000
  Mg2 Mg 0.57968 0.26757 0.57968 1.00000
  Mg3 Mg 0.26757 0.57968 0.57968 1.00000
  Ga1 Ga 0.58292 0.58292 0.58292 1.00000
  Pd1 Pd 0.14449 0.14449 0.14449 1.00000
  Pd2 Pd 0.14360 0.14360 0.56998 1.00000
  Pd3 Pd 0.14360 0.56998 0.14360 1.00000
  Pd4 Pd 0.56998 0.14360 0.14360 1.00000
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