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Na2HfGaSe5

Alexandria ALEX

Alex-ID: agm005156350 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Na2HfGaSe5
Alex-ID
agm005156350
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
472.38
ų
Cell a
3.6926
Å
Cell b
9.4182
Å
Cell c
13.8515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HfGaSe5
Na
4.00 · 22.2%
Hf
2.00 · 11.1%
Ga
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.9495
eV/atom
Corrected total energy
-83.2394
eV
Raw total energy
-83.2394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.6820
Total magnetisation
0.2003
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

HfSe5 NaGa3Se5 Na2HfSe3

Computed at

2023-01-16 09:40:06.025319

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: agm005156350).

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 agm005156350
data_agm005156350
_cell_length_a     3.69264
_cell_length_b     9.41824
_cell_length_c     13.85153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.30529
_cell_volume       472.38322
_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 0.87478 0.74956 0.82194 1.00000
  Na2 Na 0.10233 0.20466 0.65856 1.00000
  Na3 Na 0.12522 0.25044 0.32194 1.00000
  Na4 Na 0.89767 0.79534 0.15856 1.00000
  Hf1 Hf 0.78302 0.56603 0.53834 1.00000
  Hf2 Hf 0.21698 0.43397 0.03834 1.00000
  Ga1 Ga 0.56928 0.13855 0.92424 1.00000
  Ga2 Ga 0.43072 0.86145 0.42424 1.00000
  Se1 Se 0.35441 0.70882 0.99965 1.00000
  Se2 Se 0.70098 0.40196 0.89416 1.00000
  Se3 Se 0.50491 0.00982 0.77598 1.00000
  Se4 Se 0.28586 0.57172 0.67246 1.00000
  Se5 Se 0.94033 0.88067 0.53862 1.00000
  Se6 Se 0.64559 0.29118 0.49965 1.00000
  Se7 Se 0.29902 0.59804 0.39416 1.00000
  Se8 Se 0.49509 0.99018 0.27598 1.00000
  Se9 Se 0.71414 0.42828 0.17246 1.00000
  Se10 Se 0.05967 0.11933 0.03862 1.00000
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