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UCo4P

Alexandria ALEX

Alex-ID: agm003748892 · Space group: P-1 (#2)

Basic Information

Formula
UCo4P
Alex-ID
agm003748892
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.72
ų
Cell a
4.1475
Å
Cell b
5.6815
Å
Cell c
7.6254
Å
α angle
109.37
°
β angle
100.27
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCo4P
U
2.00 · 16.7%
Co
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3329
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-92.0450
eV
Raw total energy
-92.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.4387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1609_spg2

Decomposition

U2Co7P4 UCo3 Co

Computed at

2022-04-22 01:22:39.037243

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: agm003748892).

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 agm003748892
data_agm003748892
_cell_length_a     4.14747
_cell_length_b     5.68149
_cell_length_c     7.62536
_cell_angle_alpha  109.36845
_cell_angle_beta   100.26534
_cell_angle_gamma  104.06711
_cell_volume       157.71699
_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 0.78922 0.72232 0.01739 1.00000
  U2 U 0.21078 0.27768 0.98261 1.00000
  Co1 Co 0.60812 0.11259 0.81392 1.00000
  Co2 Co 0.77793 0.29567 0.17441 1.00000
  Co3 Co 0.39188 0.88741 0.18608 1.00000
  Co4 Co 0.22207 0.70433 0.82559 1.00000
  Co5 Co 0.96411 0.89230 0.60929 1.00000
  Co6 Co 0.40945 0.55549 0.35022 1.00000
  Co7 Co 0.03589 0.10770 0.39071 1.00000
  Co8 Co 0.59055 0.44451 0.64978 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
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