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UMn(VC2)2

Alexandria ALEX

Alex-ID: agm040177993 · Space group: Imma (#74)

Basic Information

Formula
UMn(VC2)2
Alex-ID
agm040177993
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
167.19
ų
Cell a
6.1853
Å
Cell b
6.1853
Å
Cell c
6.1853
Å
α angle
119.05
°
β angle
121.01
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn(VC2)2
U
2.00 · 12.5%
Mn
2.00 · 12.5%
V
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2912
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-152.2875
eV
Raw total energy
-152.2875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.6131
Total magnetisation
4.7076
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

V6C5 U2Mn2C3 C

Computed at

2024-10-15 09:34:27.698962

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: agm040177993).

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 agm040177993
data_agm040177993
_cell_length_a     6.18531
_cell_length_b     6.18531
_cell_length_c     6.18531
_cell_angle_alpha  119.04681
_cell_angle_beta   121.01422
_cell_angle_gamma  89.95561
_cell_volume       167.18946
_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 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 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 0.00000 0.50000 0.50000 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  C1 C 0.74048 0.74228 0.99820 1.00000
  C2 C 0.24408 0.74228 0.50180 1.00000
  C3 C 0.75592 0.25772 0.49820 1.00000
  C4 C 0.25952 0.25772 0.00180 1.00000
  C5 C 0.74925 0.27490 0.02565 1.00000
  C6 C 0.74925 0.72360 0.47435 1.00000
  C7 C 0.25075 0.27640 0.52565 1.00000
  C8 C 0.25075 0.72510 0.97435 1.00000
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