Navigation

HEAS Data Platform · Materials Science Database

Th(CuP)3

Alexandria ALEX

Alex-ID: agm003548664 · Space group: R-3 (#148)

Basic Information

Formula
Th(CuP)3
Alex-ID
agm003548664
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
261.40
ų
Cell a
6.7437
Å
Cell b
6.7437
Å
Cell c
7.6948
Å
α angle
64.01
°
β angle
64.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CuP)3
Th
2.00 · 14.3%
Cu
6.00 · 42.9%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.4229
eV/atom
Corrected total energy
-78.1847
eV
Raw total energy
-78.1847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
10.6192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

CuP2 Th(CuP)2 Cu

Computed at

2022-04-04 03:22:51.618980

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: agm003548664).

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 agm003548664
data_agm003548664
_cell_length_a     6.74374
_cell_length_b     6.74374
_cell_length_c     7.69484
_cell_angle_alpha  64.01097
_cell_angle_beta   64.01097
_cell_angle_gamma  60.00000
_cell_volume       261.40320
_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
  Th1 Th 0.33339 0.33339 0.99983 1.00000
  Th2 Th 0.66661 0.66661 0.00017 1.00000
  Cu1 Cu 0.45911 0.79218 0.62654 1.00000
  Cu2 Cu 0.79218 0.12217 0.62654 1.00000
  Cu3 Cu 0.12217 0.45911 0.62654 1.00000
  Cu4 Cu 0.87783 0.54089 0.37346 1.00000
  Cu5 Cu 0.20782 0.87783 0.37346 1.00000
  Cu6 Cu 0.54089 0.20782 0.37346 1.00000
  P1 P 0.24055 0.57976 0.27151 1.00000
  P2 P 0.90818 0.24055 0.27151 1.00000
  P3 P 0.57976 0.90818 0.27151 1.00000
  P4 P 0.42024 0.09182 0.72849 1.00000
  P5 P 0.09182 0.75945 0.72849 1.00000
  P6 P 0.75945 0.42024 0.72849 1.00000
Get direct link