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U2Co3P

Alexandria ALEX

Alex-ID: agm034994409 · Space group: P6_3/mmc (#194)

Basic Information

Formula
U2Co3P
Alex-ID
agm034994409
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
168.09
ų
Cell a
5.1094
Å
Cell b
5.1094
Å
Cell c
7.4346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Co3P
U
4.00 · 33.3%
Co
6.00 · 50.0%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.5428
eV/atom
Corrected total energy
-105.2285
eV
Raw total energy
-105.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0077
Total magnetisation
-4.3780
μB

Additional Information

Prototype ID

AB2C3_631_spg194

Decomposition

UCoP UCo3 UCo

Computed at

2025-04-15 08:06:49

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: agm034994409).

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 agm034994409
data_agm034994409
_cell_length_a     5.10942
_cell_length_b     5.10942
_cell_length_c     7.43458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.08546
_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 0.66667 0.33333 0.43228 1.00000
  U2 U 0.33333 0.66667 0.56772 1.00000
  U3 U 0.33333 0.66667 0.93228 1.00000
  U4 U 0.66667 0.33333 0.06772 1.00000
  Co1 Co 0.16602 0.33204 0.25000 1.00000
  Co2 Co 0.33204 0.16602 0.75000 1.00000
  Co3 Co 0.83398 0.66796 0.75000 1.00000
  Co4 Co 0.16602 0.83398 0.25000 1.00000
  Co5 Co 0.83398 0.16602 0.75000 1.00000
  Co6 Co 0.66796 0.83398 0.25000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
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