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Sm3MgC

Alexandria ALEX

Alex-ID: agm005771204 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm3MgC
Alex-ID
agm005771204
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
531.08
ų
Cell a
3.6803
Å
Cell b
12.3067
Å
Cell c
11.7258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3MgC
Sm
12.00 · 60.0%
Mg
4.00 · 20.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0824
eV/atom
Corrected total energy
-101.6036
eV
Raw total energy
-101.6036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.4865
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

ABC3_5260_spg62

Decomposition

SmMg Sm2C

Computed at

2023-07-03 04:23:19.356565

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: agm005771204).

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 agm005771204
data_agm005771204
_cell_length_a     3.68028
_cell_length_b     12.30665
_cell_length_c     11.72579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.08350
_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 0.25000 0.62320 0.01138 1.00000
  Sm2 Sm 0.75000 0.37680 0.98862 1.00000
  Sm3 Sm 0.25000 0.12320 0.48862 1.00000
  Sm4 Sm 0.75000 0.87680 0.51138 1.00000
  Sm5 Sm 0.25000 0.31457 0.73803 1.00000
  Sm6 Sm 0.75000 0.18543 0.23803 1.00000
  Sm7 Sm 0.25000 0.81457 0.76197 1.00000
  Sm8 Sm 0.75000 0.54584 0.74887 1.00000
  Sm9 Sm 0.25000 0.45416 0.25113 1.00000
  Sm10 Sm 0.75000 0.04584 0.75113 1.00000
  Sm11 Sm 0.75000 0.68543 0.26197 1.00000
  Sm12 Sm 0.25000 0.95416 0.24887 1.00000
  Mg1 Mg 0.75000 0.88792 0.00305 1.00000
  Mg2 Mg 0.25000 0.61208 0.50305 1.00000
  Mg3 Mg 0.75000 0.38792 0.49695 1.00000
  Mg4 Mg 0.25000 0.11208 0.99695 1.00000
  C1 C 0.25000 0.96614 0.62944 1.00000
  C2 C 0.25000 0.46614 0.87056 1.00000
  C3 C 0.75000 0.53386 0.12944 1.00000
  C4 C 0.75000 0.03386 0.37056 1.00000
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