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Sm4Ho3Ga4

Alexandria ALEX

Alex-ID: agm003378656 · Space group: Immm (#71)

Basic Information

Formula
Sm4Ho3Ga4
Alex-ID
agm003378656
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.66
ų
Cell a
3.5443
Å
Cell b
9.0402
Å
Cell c
10.3166
Å
α angle
115.99
°
β angle
99.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho3Ga4
Sm
4.00 · 36.4%
Ho
3.00 · 27.3%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-49.2453
eV
Raw total energy
-49.2453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Sm2HoGa2 Ho3Ga2 Sm

Computed at

2022-02-09 02:58:55.686259

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: agm003378656).

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 agm003378656
data_agm003378656
_cell_length_a     3.54431
_cell_length_b     9.04025
_cell_length_c     10.31656
_cell_angle_alpha  115.98544
_cell_angle_beta   99.89121
_cell_angle_gamma  90.00000
_cell_volume       291.66428
_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 0.33434 0.15579 0.66868 1.00000
  Sm2 Sm 0.66566 0.48711 0.33132 1.00000
  Sm3 Sm 0.66566 0.84421 0.33132 1.00000
  Sm4 Sm 0.33434 0.51289 0.66868 1.00000
  Ho1 Ho 0.09356 0.09356 0.18712 1.00000
  Ho2 Ho 0.90644 0.90644 0.81288 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.27649 0.77649 0.55297 1.00000
  Ga2 Ga 0.72351 0.22351 0.44703 1.00000
  Ga3 Ga 0.50000 0.77712 1.00000 1.00000
  Ga4 Ga 0.50000 0.22288 0.00000 1.00000
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