Navigation

HEAS Data Platform · Materials Science Database

CaMn2Ir

Alexandria ALEX

Alex-ID: agm002811863 · Space group: I-42d (#122)

Basic Information

Formula
CaMn2Ir
Alex-ID
agm002811863
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
163.63
ų
Cell a
7.5832
Å
Cell b
7.5832
Å
Cell c
6.0703
Å
α angle
51.35
°
β angle
51.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2Ir
Ca
2.00 · 25.0%
Ir
2.00 · 25.0%
Mn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6473
eV/atom
Formation energy
0.4144
eV/atom
Corrected total energy
-55.0888
eV
Raw total energy
-55.0888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.6610
Total magnetisation
-15.2277
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn3Ir Ca3Ir

Computed at

2017-01-03 13:06:32

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: agm002811863).

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 agm002811863
data_agm002811863
_cell_length_a     7.58320
_cell_length_b     7.58320
_cell_length_c     6.07035
_cell_angle_alpha  51.34643
_cell_angle_beta   51.34643
_cell_angle_gamma  90.00000
_cell_volume       163.62828
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.69000 0.12500 0.25000 1.00000
  Mn2 Mn 0.06000 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.31000 0.75000 1.00000
  Mn4 Mn 0.87500 0.94000 0.75000 1.00000
Get direct link