Navigation

HEAS Data Platform · Materials Science Database

Hf2Th3In2

Alexandria ALEX

Alex-ID: agm009719645 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf2Th3In2
Alex-ID
agm009719645
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.75
ų
Cell a
11.9276
Å
Cell b
11.9276
Å
Cell c
3.3549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Th3In2
Hf
2.00 · 28.6%
Th
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.0340
eV/atom
Corrected total energy
-47.9515
eV
Raw total energy
-47.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
8.7540
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

ThIn Hf3In Th3In

Computed at

2024-03-26 15:58:05

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: agm009719645).

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 agm009719645
data_agm009719645
_cell_length_a     11.92755
_cell_length_b     11.92755
_cell_length_c     3.35493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.05037
_cell_volume       193.74946
_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 0.77736 0.22264 0.50000 1.00000
  Hf2 Hf 0.22264 0.77736 0.50000 1.00000
  Th1 Th 0.65021 0.34979 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.34979 0.65021 0.00000 1.00000
  In1 In 0.92367 0.07633 0.50000 1.00000
  In2 In 0.07633 0.92367 0.50000 1.00000
Get direct link