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CaMo2

Alexandria ALEX

Alex-ID: agm005449334 · Space group: C2/m (#12)

Basic Information

Formula
CaMo2
Alex-ID
agm005449334
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.14
ų
Cell a
5.9362
Å
Cell b
5.9362
Å
Cell c
7.1948
Å
α angle
71.67
°
β angle
71.67
°
γ angle
32.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMo2
Ca
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5401
eV/atom
Formation energy
0.5401
eV/atom
Corrected total energy
-44.0880
eV
Raw total energy
-44.0880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.0621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mo Ca

Computed at

2023-03-19 06:57:16.106051

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: agm005449334).

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 agm005449334
data_agm005449334
_cell_length_a     5.93620
_cell_length_b     5.93620
_cell_length_c     7.19479
_cell_angle_alpha  71.66679
_cell_angle_beta   71.66679
_cell_angle_gamma  32.62576
_cell_volume       129.14283
_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 0.35455 0.35455 0.07510 1.00000
  Ca2 Ca 0.64545 0.64545 0.92490 1.00000
  Mo1 Mo 0.02267 0.02267 0.64857 1.00000
  Mo2 Mo 0.68170 0.68170 0.43494 1.00000
  Mo3 Mo 0.97733 0.97733 0.35143 1.00000
  Mo4 Mo 0.31830 0.31830 0.56506 1.00000
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