Navigation

HEAS Data Platform · Materials Science Database

Ca4MoIr

Alexandria ALEX

Alex-ID: agm005467020 · Space group: F-43m (#216)

Basic Information

Formula
Ca4MoIr
Alex-ID
agm005467020
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
155.96
ų
Cell a
6.0420
Å
Cell b
6.0420
Å
Cell c
6.0420
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MoIr
Ca
4.00 · 66.7%
Mo
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
1.3881
eV/atom
Formation energy
1.1637
eV/atom
Corrected total energy
-20.7179
eV
Raw total energy
-20.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2845
Total magnetisation
3.8885
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ca5Ir Ca3Ir Mo

Computed at

2023-03-19 06:34:46.995381

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: agm005467020).

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 agm005467020
data_agm005467020
_cell_length_a     6.04199
_cell_length_b     6.04199
_cell_length_c     6.04199
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       155.96412
_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 0.87282 0.37573 0.37573 1.00000
  Ca2 Ca 0.37573 0.37573 0.87282 1.00000
  Ca3 Ca 0.37573 0.87282 0.37573 1.00000
  Ca4 Ca 0.37573 0.37573 0.37573 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
Get direct link