Navigation

HEAS Data Platform · Materials Science Database

Th4Te2HIr

Alexandria ALEX

Alex-ID: agm007477166 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4Te2HIr
Alex-ID
agm007477166
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.44
ų
Cell a
4.0987
Å
Cell b
7.0301
Å
Cell c
7.9471
Å
α angle
73.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Te2HIr
Th
4.00 · 50.0%
Te
2.00 · 25.0%
H
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.7968
eV/atom
Corrected total energy
-54.4483
eV
Raw total energy
-54.4483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
6.8429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

ThH2 Th3Te2Ir Th

Computed at

2024-03-17 01:00:38.910633

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: agm007477166).

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 agm007477166
data_agm007477166
_cell_length_a     4.09873
_cell_length_b     7.03014
_cell_length_c     7.94713
_cell_angle_alpha  73.38941
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.43776
_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
  Th1 Th 0.50000 0.23380 0.79194 1.00000
  Th2 Th 0.50000 0.76620 0.20806 1.00000
  Th3 Th 0.00000 0.25679 0.20438 1.00000
  Th4 Th 0.00000 0.74321 0.79562 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Get direct link