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SrHo(GaCu)2

Alexandria ALEX

Alex-ID: agm048422270 · Space group: P-3m1 (#164)

Basic Information

Formula
SrHo(GaCu)2
Alex-ID
agm048422270
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
129.49
ų
Cell a
4.4749
Å
Cell b
4.4749
Å
Cell c
7.4669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHo(GaCu)2
Sr
1.00 · 16.7%
Ho
1.00 · 16.7%
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-23.0219
eV
Raw total energy
-23.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

HoGaCu Sr8Ga7 SrGa2 SrGaCu2

Computed at

2024-11-14 14:11:34.937651

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: agm048422270).

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 agm048422270
data_agm048422270
_cell_length_a     4.47493
_cell_length_b     4.47493
_cell_length_c     7.46692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.49272
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.80196 1.00000
  Ga2 Ga 0.33333 0.66667 0.19804 1.00000
  Cu1 Cu 0.66667 0.33333 0.19071 1.00000
  Cu2 Cu 0.33333 0.66667 0.80929 1.00000
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