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SrCaMo2

Alexandria ALEX

Alex-ID: agm002812601 · Space group: I-42d (#122)

Basic Information

Formula
SrCaMo2
Alex-ID
agm002812601
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
195.11
ų
Cell a
8.4054
Å
Cell b
8.4054
Å
Cell c
6.5537
Å
α angle
50.11
°
β angle
50.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaMo2
Sr
2.00 · 25.0%
Mo
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6174
eV/atom
Formation energy
1.6174
eV/atom
Corrected total energy
-37.7681
eV
Raw total energy
-37.7681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5148
Total magnetisation
0.7362
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sr Ca Mo

Computed at

2017-01-02 08:51:11

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: agm002812601).

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 agm002812601
data_agm002812601
_cell_length_a     8.40540
_cell_length_b     8.40540
_cell_length_c     6.55375
_cell_angle_alpha  50.11362
_cell_angle_beta   50.11362
_cell_angle_gamma  90.00000
_cell_volume       195.10593
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.61463 0.12500 0.25000 1.00000
  Mo2 Mo 0.13537 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.38537 0.75000 1.00000
  Mo4 Mo 0.87500 0.86463 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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