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SmHo3As4

Alexandria ALEX

Alex-ID: agm017116981 · Space group: I4/mmm (#139)

Basic Information

Formula
SmHo3As4
Alex-ID
agm017116981
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.27
ų
Cell a
7.1534
Å
Cell b
7.1534
Å
Cell c
7.1534
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3As4
Sm
1.00 · 12.5%
Ho
3.00 · 37.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.5211
eV/atom
Corrected total energy
-49.2257
eV
Raw total energy
-49.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_6_spg217

Decomposition

HoAs SmAs

Computed at

2025-06-30 18:46:44

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: agm017116981).

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 agm017116981
data_agm017116981
_cell_length_a     7.15342
_cell_length_b     7.15342
_cell_length_c     7.15342
_cell_angle_alpha  131.80656
_cell_angle_beta   131.80656
_cell_angle_gamma  70.53472
_cell_volume       199.27447
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Ho2 Ho 0.25000 0.75000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25279 0.25279 0.00000 1.00000
  As4 As 0.74721 0.74721 0.00000 1.00000
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