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U2V2Fe15C2

Alexandria ALEX

Alex-ID: agm008589682 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U2V2Fe15C2
Alex-ID
agm008589682
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.43
ų
Cell a
6.4283
Å
Cell b
6.4283
Å
Cell c
6.4516
Å
α angle
82.27
°
β angle
82.27
°
γ angle
81.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2V2Fe15C2
U
2.00 · 9.5%
V
2.00 · 9.5%
Fe
15.00 · 71.4%
C
2.00 · 9.5%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-186.9379
eV
Raw total energy
-186.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.5630
Total magnetisation
21.0868
μB

Additional Information

Prototype ID

A2B2C2D15_2_spg12

Decomposition

VFe8 U2Fe6C V6C5 Fe

Computed at

2024-05-28 13:57:02.413828

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: agm008589682).

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 agm008589682
data_agm008589682
_cell_length_a     6.42828
_cell_length_b     6.42828
_cell_length_c     6.45163
_cell_angle_alpha  82.27465
_cell_angle_beta   82.27465
_cell_angle_gamma  81.41111
_cell_volume       259.43208
_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
  U1 U 0.65075 0.65075 0.66385 1.00000
  U2 U 0.34925 0.34925 0.33615 1.00000
  V1 V 0.90254 0.90254 0.90219 1.00000
  V2 V 0.09746 0.09746 0.09781 1.00000
  Fe1 Fe 0.31133 0.68867 0.00000 1.00000
  Fe2 Fe 0.71889 0.00588 0.27919 1.00000
  Fe3 Fe 0.99412 0.28111 0.72081 1.00000
  Fe4 Fe 0.28111 0.99412 0.72081 1.00000
  Fe5 Fe 0.00588 0.71889 0.27919 1.00000
  Fe6 Fe 0.68867 0.31133 0.00000 1.00000
  Fe7 Fe 0.84761 0.34879 0.34657 1.00000
  Fe8 Fe 0.34320 0.34320 0.84026 1.00000
  Fe9 Fe 0.34879 0.84761 0.34657 1.00000
  Fe10 Fe 0.15239 0.65121 0.65343 1.00000
  Fe11 Fe 0.65680 0.65680 0.15974 1.00000
  Fe12 Fe 0.65121 0.15239 0.65343 1.00000
  Fe13 Fe 0.00000 0.00000 0.50000 1.00000
  Fe14 Fe 0.00000 0.50000 0.00000 1.00000
  Fe15 Fe 0.50000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
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