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Ti2CoHIr

Alexandria ALEX

Alex-ID: agm007198685 · Space group: Cmcm (#63)

Basic Information

Formula
Ti2CoHIr
Alex-ID
agm007198685
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.39
ų
Cell a
4.2763
Å
Cell b
5.3853
Å
Cell c
5.3863
Å
α angle
69.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CoHIr
Ti
4.00 · 40.0%
Co
2.00 · 20.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-76.1983
eV
Raw total energy
-76.1983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
5.2860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Ti3Co5 Ti5(CoIr2)2 TiCo3 TiH2

Computed at

2024-06-24 12:06:55.081807

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: agm007198685).

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 agm007198685
data_agm007198685
_cell_length_a     4.27629
_cell_length_b     5.38525
_cell_length_c     5.38629
_cell_angle_alpha  69.77299
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.39096
_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
  Ti1 Ti 0.78609 0.38349 0.36093 1.00000
  Ti2 Ti 0.78610 0.86116 0.88357 1.00000
  Ti3 Ti 0.28609 0.61651 0.63907 1.00000
  Ti4 Ti 0.28610 0.13884 0.11643 1.00000
  Co1 Co 0.28602 0.66547 0.16607 1.00000
  Co2 Co 0.78602 0.33453 0.83393 1.00000
  H1 H 0.53586 0.50016 0.00014 1.00000
  H2 H 0.03586 0.49984 0.99986 1.00000
  Ir1 Ir 0.28609 0.12079 0.62070 1.00000
  Ir2 Ir 0.78609 0.87921 0.37930 1.00000
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