Pr3Cu4(NiGe3)2

Alexandria ALEX

Alex-ID: agm009489577 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

Pr3Cu4(NiGe3)2

Alex-ID

agm009489577

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

530.52

Å³

Cell a

4.2255

Cell b

4.2255

Cell c

29.7131

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Cu4(NiGe3)2

6.00 · 20.0%

8.00 · 26.7%

4.00 · 13.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0031

eV/atom

Formation energy

-0.5682

eV/atom

Corrected total energy

-157.5730

Raw total energy

-157.5730

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.9674

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Pr2CuNi3Ge4 Pr(CuGe)2

Computed at

2025-01-21 06:52:59

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: agm009489577).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009489577
data_agm009489577
_cell_length_a     4.22550
_cell_length_b     4.22550
_cell_length_c     29.71307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.52147
_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
  Pr1 Pr 0.50000 0.50000 0.08435 1.00000
  Pr2 Pr 0.50000 0.50000 0.41707 1.00000
  Pr3 Pr 0.50000 0.50000 0.75220 1.00000
  Pr4 Pr 0.00000 0.00000 0.24857 1.00000
  Pr5 Pr 0.00000 0.00000 0.58452 1.00000
  Pr6 Pr 0.00000 0.00000 0.91928 1.00000
  Cu1 Cu 0.00000 0.00000 0.45620 1.00000
  Cu2 Cu 0.00000 0.00000 0.79134 1.00000
  Cu3 Cu 0.50000 0.00000 0.00127 1.00000
  Cu4 Cu 0.50000 0.00000 0.33144 1.00000
  Cu5 Cu 0.50000 0.00000 0.66663 1.00000
  Cu6 Cu 0.00000 0.50000 0.00127 1.00000
  Cu7 Cu 0.00000 0.50000 0.33144 1.00000
  Cu8 Cu 0.00000 0.50000 0.66663 1.00000
  Ni1 Ni 0.50000 0.50000 0.20517 1.00000
  Ni2 Ni 0.50000 0.50000 0.53949 1.00000
  Ni3 Ni 0.50000 0.50000 0.87421 1.00000
  Ni4 Ni 0.00000 0.00000 0.12765 1.00000
  Ge1 Ge 0.50000 0.00000 0.16643 1.00000
  Ge2 Ge 0.50000 0.00000 0.50130 1.00000
  Ge3 Ge 0.50000 0.00000 0.83626 1.00000
  Ge4 Ge 0.00000 0.50000 0.16643 1.00000
  Ge5 Ge 0.00000 0.50000 0.50130 1.00000
  Ge6 Ge 0.00000 0.50000 0.83626 1.00000
  Ge7 Ge 0.50000 0.50000 0.28537 1.00000
  Ge8 Ge 0.50000 0.50000 0.62040 1.00000
  Ge9 Ge 0.50000 0.50000 0.95525 1.00000
  Ge10 Ge 0.00000 0.00000 0.04717 1.00000
  Ge11 Ge 0.00000 0.00000 0.37501 1.00000
  Ge12 Ge 0.00000 0.00000 0.71008 1.00000

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