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Th6HIr3

Alexandria ALEX

Alex-ID: agm006465482 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Th6HIr3
Alex-ID
agm006465482
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
529.09
ų
Cell a
9.0926
Å
Cell b
9.0926
Å
Cell c
6.5890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6HIr3
Th
12.00 · 60.0%
H
2.00 · 10.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.5704
eV/atom
Corrected total energy
-160.1230
eV
Raw total energy
-160.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
22.8464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_793_spg36

Decomposition

ThH2 Th7Ir3 ThIr

Computed at

2024-03-01 15:59:46.967520

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: agm006465482).

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 agm006465482
data_agm006465482
_cell_length_a     9.09257
_cell_length_b     9.09257
_cell_length_c     6.58898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.76700
_cell_volume       529.09310
_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 0.22273 0.11551 0.18759 1.00000
  Th2 Th 0.11551 0.22273 0.68759 1.00000
  Th3 Th 0.95813 0.38280 0.19173 1.00000
  Th4 Th 0.38280 0.95813 0.69173 1.00000
  Th5 Th 0.56214 0.43786 0.14950 1.00000
  Th6 Th 0.72052 0.27948 0.67292 1.00000
  Th7 Th 0.27948 0.72052 0.17292 1.00000
  Th8 Th 0.43786 0.56214 0.64950 1.00000
  Th9 Th 0.61720 0.04187 0.19173 1.00000
  Th10 Th 0.04187 0.61720 0.69173 1.00000
  Th11 Th 0.88449 0.77727 0.18759 1.00000
  Th12 Th 0.77727 0.88449 0.68759 1.00000
  H1 H 0.71780 0.28220 0.03510 1.00000
  H2 H 0.28220 0.71780 0.53510 1.00000
  Ir1 Ir 0.42672 0.24504 0.49796 1.00000
  Ir2 Ir 0.24504 0.42672 0.99796 1.00000
  Ir3 Ir 0.91002 0.08998 0.37327 1.00000
  Ir4 Ir 0.08998 0.91002 0.87327 1.00000
  Ir5 Ir 0.57328 0.75496 0.99796 1.00000
  Ir6 Ir 0.75496 0.57328 0.49796 1.00000
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