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U3(MnCo)2

Alexandria ALEX

Alex-ID: agm010035873 · Space group: I2_13 (#199)

Basic Information

Formula
U3(MnCo)2
Alex-ID
agm010035873
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
226.62
ų
Cell a
6.6523
Å
Cell b
6.6523
Å
Cell c
6.6523
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(MnCo)2
U
6.00 · 42.9%
Mn
4.00 · 28.6%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2923
eV/atom
Formation energy
0.1162
eV/atom
Corrected total energy
-131.2755
eV
Raw total energy
-131.2755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7182
Total magnetisation
-0.0082
μB

Additional Information

Prototype ID

A2B2C3_719_spg24

Decomposition

UMn Mn UCo

Computed at

2024-03-06 19:47:14.797542

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: agm010035873).

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 agm010035873
data_agm010035873
_cell_length_a     6.65234
_cell_length_b     6.65234
_cell_length_c     6.65234
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       226.62196
_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 0.75000 0.35707 0.60707 1.00000
  U2 U 0.25000 0.14293 0.89293 1.00000
  U3 U 0.14293 0.89293 0.25000 1.00000
  U4 U 0.35707 0.60707 0.75000 1.00000
  U5 U 0.60707 0.75000 0.35707 1.00000
  U6 U 0.89293 0.25000 0.14293 1.00000
  Mn1 Mn 0.15380 0.50000 0.00000 1.00000
  Mn2 Mn 0.34620 0.34620 0.34620 1.00000
  Mn3 Mn 0.00000 0.15380 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.15380 1.00000
  Co1 Co 0.78649 0.78649 0.78649 1.00000
  Co2 Co 0.71351 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.71351 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.71351 1.00000
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