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CaCoMo

Alexandria ALEX

Alex-ID: agm002051069 · Space group: P2_1/m (#11)

Basic Information

Formula
CaCoMo
Alex-ID
agm002051069
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
129.25
ų
Cell a
4.5706
Å
Cell b
3.9825
Å
Cell c
7.1409
Å
α angle
90.00
°
β angle
96.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoMo
Mo
2.00 · 33.3%
Co
2.00 · 33.3%
Ca
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2739
eV/atom
Formation energy
0.2563
eV/atom
Corrected total energy
-38.3760
eV
Raw total energy
-38.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.5751
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_2237_spg11

Decomposition

Co3Mo Ca Mo

Computed at

2021-10-13 21:31:07

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: agm002051069).

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 agm002051069
data_agm002051069
_cell_length_a     4.57062
_cell_length_b     3.98246
_cell_length_c     7.14095
_cell_angle_alpha  90.00000
_cell_angle_beta   96.10132
_cell_angle_gamma  90.00000
_cell_volume       129.24555
_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 0.16755 0.25000 0.62309 1.00000
  Mo2 Mo 0.83245 0.75000 0.37691 1.00000
  Co1 Co 0.66418 0.25000 0.50936 1.00000
  Co2 Co 0.33582 0.75000 0.49064 1.00000
  Ca1 Ca 0.27371 0.25000 0.15865 1.00000
  Ca2 Ca 0.72628 0.75000 0.84135 1.00000
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