Navigation

HEAS Data Platform · Materials Science Database

CaMn2I

Alexandria ALEX

Alex-ID: agm002811861 · Space group: I-42d (#122)

Basic Information

Formula
CaMn2I
Alex-ID
agm002811861
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
214.89
ų
Cell a
8.4893
Å
Cell b
8.4893
Å
Cell c
6.7026
Å
α angle
50.71
°
β angle
50.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2I
I
2.00 · 25.0%
Ca
2.00 · 25.0%
Mn
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1264
eV/atom
Formation energy
0.5172
eV/atom
Corrected total energy
-39.6454
eV
Raw total energy
-39.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.6001
Total magnetisation
17.6615
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca Mn CaI2

Computed at

2017-01-03 12:35:29

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: agm002811861).

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 agm002811861
data_agm002811861
_cell_length_a     8.48933
_cell_length_b     8.48933
_cell_length_c     6.70259
_cell_angle_alpha  50.70695
_cell_angle_beta   50.70695
_cell_angle_gamma  90.00000
_cell_volume       214.88521
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.65644 0.12500 0.25000 1.00000
  Mn2 Mn 0.09356 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.34356 0.75000 1.00000
  Mn4 Mn 0.87500 0.90644 0.75000 1.00000
Get direct link