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Ca3Ir4

Alexandria ALEX

Alex-ID: agm007948448 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3Ir4
Alex-ID
agm007948448
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.62
ų
Cell a
5.6825
Å
Cell b
5.6825
Å
Cell c
13.3040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ir4
Ca
6.00 · 42.9%
Ir
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.3706
eV/atom
Corrected total energy
-88.0888
eV
Raw total energy
-88.0888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
12.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_71_spg8

Decomposition

Ca3Ir CaIr2

Computed at

2024-03-03 04:50:30.566414

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: agm007948448).

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 agm007948448
data_agm007948448
_cell_length_a     5.68254
_cell_length_b     5.68254
_cell_length_c     13.30399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.65010
_cell_volume       305.62397
_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 0.77552 0.22448 0.60278 1.00000
  Ca2 Ca 0.22448 0.77552 0.39722 1.00000
  Ca3 Ca 0.77552 0.22448 0.89722 1.00000
  Ca4 Ca 0.22448 0.77552 0.10278 1.00000
  Ca5 Ca 0.48067 0.51933 0.75000 1.00000
  Ca6 Ca 0.51933 0.48067 0.25000 1.00000
  Ir1 Ir 0.17757 0.82243 0.75000 1.00000
  Ir2 Ir 0.82243 0.17757 0.25000 1.00000
  Ir3 Ir 0.06427 0.93573 0.58983 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
  Ir5 Ir 0.06427 0.93573 0.91017 1.00000
  Ir6 Ir 0.93573 0.06427 0.41017 1.00000
  Ir7 Ir 0.50000 0.50000 0.00000 1.00000
  Ir8 Ir 0.93573 0.06427 0.08983 1.00000
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