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Na2Mo2C

Alexandria ALEX

Alex-ID: agm002964564 · Space group: P4/mbm (#127)

Basic Information

Formula
Na2Mo2C
Alex-ID
agm002964564
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
176.18
ų
Cell a
5.6098
Å
Cell b
5.6098
Å
Cell c
5.5984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mo2C
Na
4.00 · 40.0%
Mo
4.00 · 40.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6625
eV/atom
Formation energy
0.5872
eV/atom
Corrected total energy
-61.1765
eV
Raw total energy
-61.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7853
Total magnetisation
1.5700
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Mo2C Na

Computed at

2016-11-30 12:33:58

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: agm002964564).

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 agm002964564
data_agm002964564
_cell_length_a     5.60977
_cell_length_b     5.60977
_cell_length_c     5.59838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.17832
_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
  Na1 Na 0.17582 0.67582 0.50000 1.00000
  Na2 Na 0.67582 0.82418 0.50000 1.00000
  Na3 Na 0.82418 0.32418 0.50000 1.00000
  Na4 Na 0.32418 0.17582 0.50000 1.00000
  Mo1 Mo 0.33370 0.83370 0.00000 1.00000
  Mo2 Mo 0.83370 0.66630 0.00000 1.00000
  Mo3 Mo 0.66630 0.16630 0.00000 1.00000
  Mo4 Mo 0.16630 0.33370 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
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