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Ca2HfIr

Alexandria ALEX

Alex-ID: agm002810331 · Space group: I-42d (#122)

Basic Information

Formula
Ca2HfIr
Alex-ID
agm002810331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
261.85
ų
Cell a
10.2067
Å
Cell b
10.2067
Å
Cell c
7.6424
Å
α angle
48.10
°
β angle
48.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HfIr
Ca
4.00 · 50.0%
Ir
2.00 · 25.0%
Hf
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6513
eV/atom
Formation energy
0.1577
eV/atom
Corrected total energy
-44.3755
eV
Raw total energy
-44.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

HfIr Ca

Computed at

2016-11-01 06:10:44

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: agm002810331).

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 agm002810331
data_agm002810331
_cell_length_a     10.20674
_cell_length_b     10.20674
_cell_length_c     7.64242
_cell_angle_alpha  48.10493
_cell_angle_beta   48.10493
_cell_angle_gamma  90.00000
_cell_volume       261.85426
_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
  Ca1 Ca 0.76158 0.12500 0.25000 1.00000
  Ca2 Ca 0.98842 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.23842 0.75000 1.00000
  Ca4 Ca 0.87500 0.01158 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
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