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Na2HoGaS4

Alexandria ALEX

Alex-ID: agm004870153 · Space group: Imma (#74)

Basic Information

Formula
Na2HoGaS4
Alex-ID
agm004870153
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
333.33
ų
Cell a
7.8025
Å
Cell b
7.8025
Å
Cell c
7.9562
Å
α angle
120.65
°
β angle
120.65
°
γ angle
90.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoGaS4
Na
4.00 · 25.0%
Ho
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-1.6054
eV/atom
Corrected total energy
-79.1982
eV
Raw total energy
-73.8906
eV

Electronic Structure

Indirect band gap
0.6957
eV
Direct band gap
0.6957
eV
DOS at Fermi level
-0.0654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NaGaS2 NaHoS2

Computed at

2023-01-26 08:50:13.464744

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: agm004870153).

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 agm004870153
data_agm004870153
_cell_length_a     7.80252
_cell_length_b     7.80252
_cell_length_c     7.95621
_cell_angle_alpha  120.65343
_cell_angle_beta   120.65340
_cell_angle_gamma  90.70469
_cell_volume       333.32645
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00001 1.00000
  Ho2 Ho 1.00000 0.50000 0.49999 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.99999 0.00000 1.00000 1.00000
  S1 S 0.23261 0.75283 0.99271 1.00000
  S2 S 0.74717 0.26740 0.50729 1.00000
  S3 S 0.25283 0.73260 0.49271 1.00000
  S4 S 0.76741 0.24717 0.00729 1.00000
  S5 S 0.75295 0.74727 0.96211 1.00000
  S6 S 0.75273 0.74706 0.53789 1.00000
  S7 S 0.24727 0.25295 0.46211 1.00000
  S8 S 0.24705 0.25273 0.03789 1.00000
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