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Mg4NbV3C8

Alexandria ALEX

Alex-ID: agm050855581 · Space group: R-3m (#166)

Basic Information

Formula
Mg4NbV3C8
Alex-ID
agm050855581
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.71
ų
Cell a
6.2664
Å
Cell b
6.2664
Å
Cell c
6.2664
Å
α angle
59.17
°
β angle
59.17
°
γ angle
59.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4NbV3C8
Mg
4.00 · 25.0%
Nb
1.00 · 6.3%
V
3.00 · 18.8%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5604
eV/atom
Formation energy
0.3070
eV/atom
Corrected total energy
-112.6823
eV
Raw total energy
-112.6823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.4043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

V6C5 Nb6C5 Mg C

Computed at

2024-10-22 04:45:20.027990

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: agm050855581).

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 agm050855581
data_agm050855581
_cell_length_a     6.26642
_cell_length_b     6.26642
_cell_length_c     6.26642
_cell_angle_alpha  59.16985
_cell_angle_beta   59.16985
_cell_angle_gamma  59.16985
_cell_volume       170.70608
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  C1 C 0.74533 0.74533 0.22866 1.00000
  C2 C 0.74533 0.22866 0.74533 1.00000
  C3 C 0.76269 0.76269 0.76269 1.00000
  C4 C 0.22866 0.74533 0.74533 1.00000
  C5 C 0.77134 0.25467 0.25467 1.00000
  C6 C 0.23731 0.23731 0.23731 1.00000
  C7 C 0.25467 0.77134 0.25467 1.00000
  C8 C 0.25467 0.25467 0.77134 1.00000
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