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Sm4ZnGa3

Alexandria ALEX

Alex-ID: agm003554236 · Space group: Pmm2 (#25)

Basic Information

Formula
Sm4ZnGa3
Alex-ID
agm003554236
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
204.22
ų
Cell a
4.3275
Å
Cell b
4.2108
Å
Cell c
11.2069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ZnGa3
Sm
4.00 · 50.0%
Zn
1.00 · 12.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.4981
eV/atom
Corrected total energy
-33.2451
eV
Raw total energy
-33.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.6873
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

SmZn SmGa

Computed at

2022-03-23 07:19:10.000319

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: agm003554236).

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 agm003554236
data_agm003554236
_cell_length_a     4.32752
_cell_length_b     4.21083
_cell_length_c     11.20686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.21613
_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 0.50000 0.50000 0.35930 1.00000
  Sm2 Sm 0.00000 0.50000 0.85848 1.00000
  Sm3 Sm 0.00000 0.00000 0.14391 1.00000
  Sm4 Sm 0.50000 0.00000 0.64238 1.00000
  Zn1 Zn 0.50000 0.50000 0.06986 1.00000
  Ga1 Ga 0.00000 0.50000 0.57248 1.00000
  Ga2 Ga 0.00000 0.00000 0.42837 1.00000
  Ga3 Ga 0.50000 0.00000 0.92521 1.00000
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