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NaHo3Se4

Alexandria ALEX

Alex-ID: agm006014121 · Space group: I4/mmm (#139)

Basic Information

Formula
NaHo3Se4
Alex-ID
agm006014121
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.20
ų
Cell a
5.7532
Å
Cell b
5.7532
Å
Cell c
7.0652
Å
α angle
114.03
°
β angle
114.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHo3Se4
Na
1.00 · 12.5%
Ho
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.7074
eV/atom
Corrected total energy
-42.6763
eV
Raw total energy
-42.6763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
1.8097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

NaHo4Se5 NaHoSe2

Computed at

2023-09-30 16:18:37.226899

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: agm006014121).

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 agm006014121
data_agm006014121
_cell_length_a     5.75325
_cell_length_b     5.75325
_cell_length_c     7.06515
_cell_angle_alpha  114.02747
_cell_angle_beta   114.02748
_cell_angle_gamma  89.99747
_cell_volume       191.19507
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Ho3 Ho 0.25000 0.75000 0.50000 1.00000
  Se1 Se 1.00000 0.50000 1.00000 1.00000
  Se2 Se 0.50000 1.00000 1.00000 1.00000
  Se3 Se 0.25013 0.25013 0.50026 1.00000
  Se4 Se 0.74988 0.74988 0.49975 1.00000
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