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Pa8Mo6C

Alexandria ALEX

Alex-ID: agm072147127 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pa8Mo6C
Alex-ID
agm072147127
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
308.54
ų
Cell a
6.9791
Å
Cell b
6.9791
Å
Cell c
6.9791
Å
α angle
74.50
°
β angle
74.50
°
γ angle
74.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa8Mo6C
Pa
8.00 · 53.3%
Mo
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
0.1423
eV/atom
Corrected total energy
-148.0657
eV
Raw total energy
-148.0657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
23.6208
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Pa6C5 Pa2Mo Mo

Computed at

2024-10-05 14:25:04.566378

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: agm072147127).

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 agm072147127
data_agm072147127
_cell_length_a     6.97909
_cell_length_b     6.97909
_cell_length_c     6.97909
_cell_angle_alpha  74.49542
_cell_angle_beta   74.49542
_cell_angle_gamma  74.49542
_cell_volume       308.54305
_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
  Pa1 Pa 0.27000 0.27000 0.27000 1.00000
  Pa2 Pa 0.73000 0.73000 0.73000 1.00000
  Pa3 Pa 0.85304 0.09332 0.33282 1.00000
  Pa4 Pa 0.33282 0.85304 0.09332 1.00000
  Pa5 Pa 0.09332 0.33282 0.85304 1.00000
  Pa6 Pa 0.14696 0.90668 0.66718 1.00000
  Pa7 Pa 0.66718 0.14696 0.90668 1.00000
  Pa8 Pa 0.90668 0.66718 0.14696 1.00000
  Mo1 Mo 0.18611 0.58445 0.46847 1.00000
  Mo2 Mo 0.46847 0.18611 0.58445 1.00000
  Mo3 Mo 0.58445 0.46847 0.18611 1.00000
  Mo4 Mo 0.81389 0.41555 0.53153 1.00000
  Mo5 Mo 0.53153 0.81389 0.41555 1.00000
  Mo6 Mo 0.41555 0.53153 0.81389 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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