Navigation

HEAS Data Platform · Materials Science Database

HfTh(ZnGa)2

Alexandria ALEX

Alex-ID: agm049574222 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
HfTh(ZnGa)2
Alex-ID
agm049574222
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
117.01
ų
Cell a
4.3697
Å
Cell b
4.3697
Å
Cell c
7.0763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTh(ZnGa)2
Hf
1.00 · 16.7%
Th
1.00 · 16.7%
Zn
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-28.5427
eV
Raw total energy
-28.5427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Th3(ZnGa)4 Th2Zn5Ga ThZn3Ga HfGa

Computed at

2025-04-16 05:46:00

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: agm049574222).

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 agm049574222
data_agm049574222
_cell_length_a     4.36967
_cell_length_b     4.36967
_cell_length_c     7.07629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.01251
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.79635 1.00000
  Zn2 Zn 0.33333 0.66667 0.20365 1.00000
  Ga1 Ga 0.66667 0.33333 0.22275 1.00000
  Ga2 Ga 0.33333 0.66667 0.77725 1.00000
Get direct link