Navigation

HEAS Data Platform · Materials Science Database

Cr3HIr

Alexandria ALEX

Alex-ID: agm005753022 · Space group: Ima2 (#46)

Basic Information

Formula
Cr3HIr
Alex-ID
agm005753022
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
105.01
ų
Cell a
4.3159
Å
Cell b
4.6086
Å
Cell c
6.1503
Å
α angle
68.03
°
β angle
69.46
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3HIr
Cr
6.00 · 60.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-81.6783
eV
Raw total energy
-81.6783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
9.1943
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3_1191_spg44

Decomposition

CrH Cr CrIr

Computed at

2023-07-07 17:48:28.718940

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: agm005753022).

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 agm005753022
data_agm005753022
_cell_length_a     4.31587
_cell_length_b     4.60863
_cell_length_c     6.15027
_cell_angle_alpha  68.03041
_cell_angle_beta   69.46382
_cell_angle_gamma  90.02392
_cell_volume       105.00971
_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
  Cr1 Cr 0.34639 0.45573 0.24894 1.00000
  Cr2 Cr 0.09226 0.23051 0.75669 1.00000
  Cr3 Cr 0.98006 0.61161 0.98112 1.00000
  Cr4 Cr 0.84640 0.86140 0.24880 1.00000
  Cr5 Cr 0.59261 0.57908 0.75652 1.00000
  Cr6 Cr 0.48008 0.97271 0.98094 1.00000
  H1 H 0.22243 0.28451 0.99702 1.00000
  H2 H 0.72237 0.28407 0.99685 1.00000
  Ir1 Ir 0.72482 0.21832 0.49193 1.00000
  Ir2 Ir 0.22493 0.85581 0.49179 1.00000
Get direct link