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Pr3(MoC2)2

Alexandria ALEX

Alex-ID: agm003341069 · Space group: C2/c (#15)

Basic Information

Formula
Pr3(MoC2)2
Alex-ID
agm003341069
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.58
ų
Cell a
5.8707
Å
Cell b
7.3889
Å
Cell c
7.3889
Å
α angle
75.04
°
β angle
88.96
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MoC2)2
Pr
6.00 · 33.3%
Mo
4.00 · 22.2%
C
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.0166
eV/atom
Corrected total energy
-146.1176
eV
Raw total energy
-146.1176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6652
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Pr2Mo2C3 PrC

Computed at

2022-01-27 00:58:48.776901

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: agm003341069).

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 agm003341069
data_agm003341069
_cell_length_a     5.87072
_cell_length_b     7.38888
_cell_length_c     7.38888
_cell_angle_alpha  75.04487
_cell_angle_beta   88.95787
_cell_angle_gamma  88.95788
_cell_volume       309.57731
_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
  Pr1 Pr 0.96357 0.98790 0.24830 1.00000
  Pr2 Pr 0.53643 0.75170 0.01210 1.00000
  Pr3 Pr 0.03643 0.01210 0.75170 1.00000
  Pr4 Pr 0.46357 0.24830 0.98790 1.00000
  Pr5 Pr 0.25000 0.60004 0.39996 1.00000
  Pr6 Pr 0.75000 0.39996 0.60004 1.00000
  Mo1 Mo 0.40943 0.17797 0.41745 1.00000
  Mo2 Mo 0.09057 0.58255 0.82203 1.00000
  Mo3 Mo 0.59057 0.82203 0.58255 1.00000
  Mo4 Mo 0.90943 0.41745 0.17797 1.00000
  C1 C 0.47480 0.95084 0.30513 1.00000
  C2 C 0.02520 0.69487 0.04916 1.00000
  C3 C 0.52520 0.04916 0.69487 1.00000
  C4 C 0.97480 0.30513 0.95084 1.00000
  C5 C 0.08366 0.26186 0.40570 1.00000
  C6 C 0.41634 0.59430 0.73814 1.00000
  C7 C 0.91634 0.73814 0.59430 1.00000
  C8 C 0.58366 0.40570 0.26186 1.00000
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