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BaPr2(CuGe)2

Alexandria ALEX

Alex-ID: agm004545985 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaPr2(CuGe)2
Alex-ID
agm004545985
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.85
ų
Cell a
4.5003
Å
Cell b
4.5003
Å
Cell c
10.5781
Å
α angle
77.72
°
β angle
77.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr2(CuGe)2
Ba
1.00 · 14.3%
Pr
2.00 · 28.6%
Cu
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-31.8875
eV
Raw total energy
-31.8875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0669
eV
DOS at Fermi level
2.7016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

PrCuGe Ba

Computed at

2022-06-22 02:41:10.079527

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: agm004545985).

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 agm004545985
data_agm004545985
_cell_length_a     4.50028
_cell_length_b     4.50028
_cell_length_c     10.57806
_cell_angle_alpha  77.71835
_cell_angle_beta   77.71835
_cell_angle_gamma  60.00000
_cell_volume       179.84692
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12932 0.12932 0.61205 1.00000
  Pr2 Pr 0.87068 0.87068 0.38795 1.00000
  Cu1 Cu 0.58728 0.58728 0.23816 1.00000
  Cu2 Cu 0.41272 0.41272 0.76184 1.00000
  Ge1 Ge 0.74685 0.74685 0.75945 1.00000
  Ge2 Ge 0.25315 0.25315 0.24055 1.00000
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