Navigation

HEAS Data Platform · Materials Science Database

Pa3(CuGe)4

Alexandria ALEX

Alex-ID: agm009353518 · Space group: Immm (#71)

Basic Information

Formula
Pa3(CuGe)4
Alex-ID
agm009353518
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.19
ų
Cell a
8.0270
Å
Cell b
8.0270
Å
Cell c
8.0270
Å
α angle
148.70
°
β angle
132.30
°
γ angle
58.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(CuGe)4
Pa
3.00 · 27.3%
Cu
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3265
eV/atom
Corrected total energy
-67.1964
eV
Raw total energy
-67.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.8531
Total magnetisation
0.3161
μB

Additional Information

Prototype ID

A3B4C4_130_spg71

Decomposition

PaCuGe PaCuGe2 Cu

Computed at

2024-04-06 23:02:13

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: agm009353518).

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 agm009353518
data_agm009353518
_cell_length_a     8.02698
_cell_length_b     8.02698
_cell_length_c     8.02698
_cell_angle_alpha  148.70225
_cell_angle_beta   132.30190
_cell_angle_gamma  58.16220
_cell_volume       197.18570
_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
  Pa1 Pa 0.87121 0.37121 0.50000 1.00000
  Pa2 Pa 0.12879 0.62879 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.47618 0.16755 0.30863 1.00000
  Cu2 Cu 0.14108 0.83245 0.30863 1.00000
  Cu3 Cu 0.52382 0.83245 0.69137 1.00000
  Cu4 Cu 0.85892 0.16755 0.69137 1.00000
  Ge1 Ge 0.28633 0.28633 0.00000 1.00000
  Ge2 Ge 0.71367 0.71367 0.00000 1.00000
  Ge3 Ge 0.80470 0.00000 0.80470 1.00000
  Ge4 Ge 0.19530 0.00000 0.19530 1.00000
Get direct link