Navigation

HEAS Data Platform · Materials Science Database

Th2HIrRh

Alexandria ALEX

Alex-ID: agm007190215 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Th2HIrRh
Alex-ID
agm007190215
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.21
ų
Cell a
4.3301
Å
Cell b
6.1537
Å
Cell c
7.7274
Å
α angle
70.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2HIrRh
Th
4.00 · 40.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.8249
eV/atom
Corrected total energy
-76.8424
eV
Raw total energy
-76.8424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Th4H15 Th2(H2Rh)3 Th2IrRh ThIr

Computed at

2024-03-06 04:17:49.265516

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: agm007190215).

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 agm007190215
data_agm007190215
_cell_length_a     4.33008
_cell_length_b     6.15366
_cell_length_c     7.72743
_cell_angle_alpha  70.59689
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.20914
_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 0.25000 0.27748 0.42754 1.00000
  Th2 Th 0.25000 0.25747 0.92565 1.00000
  Th3 Th 0.75000 0.72252 0.57246 1.00000
  Th4 Th 0.75000 0.74253 0.07435 1.00000
  H1 H 0.75000 0.39632 0.99573 1.00000
  H2 H 0.25000 0.60368 0.00427 1.00000
  Ir1 Ir 0.75000 0.17781 0.69374 1.00000
  Ir2 Ir 0.25000 0.82219 0.30626 1.00000
  Rh1 Rh 0.75000 0.19684 0.21577 1.00000
  Rh2 Rh 0.25000 0.80316 0.78423 1.00000
Get direct link