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PmCu3P2

Alexandria ALEX

Alex-ID: agm040756846 · Space group: C2/m (#12)

Basic Information

Formula
PmCu3P2
Alex-ID
agm040756846
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.56
ų
Cell a
7.9667
Å
Cell b
7.9667
Å
Cell c
9.5757
Å
α angle
76.19
°
β angle
103.81
°
γ angle
151.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu3P2
Pm
3.00 · 16.7%
Cu
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-94.1396
eV
Raw total energy
-94.1396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
6.0901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Pm(Cu2P)2 PmCuP2

Computed at

2025-04-15 08:03:02

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: agm040756846).

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 agm040756846
data_agm040756846
_cell_length_a     7.96670
_cell_length_b     7.96670
_cell_length_c     9.57569
_cell_angle_alpha  76.19048
_cell_angle_beta   103.80952
_cell_angle_gamma  151.77773
_cell_volume       278.56154
_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
  Pm1 Pm 0.84197 0.15803 0.79215 1.00000
  Pm2 Pm 0.15803 0.84197 0.20785 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.96019 0.03981 0.14546 1.00000
  Cu2 Cu 0.03981 0.96019 0.85454 1.00000
  Cu3 Cu 0.79302 0.20698 0.11191 1.00000
  Cu4 Cu 0.20698 0.79302 0.88809 1.00000
  Cu5 Cu 0.37461 0.62539 0.28019 1.00000
  Cu6 Cu 0.62539 0.37461 0.71981 1.00000
  Cu7 Cu 0.50000 0.50000 0.00000 1.00000
  Cu8 Cu 0.67152 0.32848 0.47851 1.00000
  Cu9 Cu 0.32848 0.67152 0.52149 1.00000
  P1 P 0.80036 0.19964 0.36837 1.00000
  P2 P 0.19964 0.80036 0.63163 1.00000
  P3 P 0.53442 0.46558 0.29189 1.00000
  P4 P 0.46558 0.53442 0.70811 1.00000
  P5 P 0.64550 0.35450 0.97277 1.00000
  P6 P 0.35450 0.64550 0.02723 1.00000
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