Navigation

HEAS Data Platform · Materials Science Database

CaFeMo2

Alexandria ALEX

Alex-ID: agm002811559 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaFeMo2
Alex-ID
agm002811559
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
189.05
ų
Cell a
4.8108
Å
Cell b
4.8108
Å
Cell c
8.8487
Å
α angle
74.23
°
β angle
74.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeMo2
Mo
4.00 · 50.0%
Ca
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1816
eV/atom
Formation energy
1.1768
eV/atom
Corrected total energy
-54.8399
eV
Raw total energy
-54.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4259
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Fe7Mo6 Ca Mo

Computed at

2017-01-02 14:31:39

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: agm002811559).

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 agm002811559
data_agm002811559
_cell_length_a     4.81079
_cell_length_b     4.81079
_cell_length_c     8.84872
_cell_angle_alpha  74.22649
_cell_angle_beta   74.22649
_cell_angle_gamma  90.00000
_cell_volume       189.05461
_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
  Mo1 Mo 0.87468 0.12500 0.25000 1.00000
  Mo2 Mo 0.87532 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.12532 0.75000 1.00000
  Mo4 Mo 0.87500 0.12468 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
Get direct link