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PrMn2(CoGe)2

Alexandria ALEX

Alex-ID: agm024126174 · Space group: R-3m (#166)

Basic Information

Formula
PrMn2(CoGe)2
Alex-ID
agm024126174
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.80
ų
Cell a
8.1526
Å
Cell b
8.1526
Å
Cell c
8.1526
Å
α angle
28.74
°
β angle
28.74
°
γ angle
28.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn2(CoGe)2
Pr
1.00 · 14.3%
Mn
2.00 · 28.6%
Co
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-49.2152
eV
Raw total energy
-49.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0908
Total magnetisation
6.5803
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

PrMn(CoGe)2 Mn

Computed at

2025-04-18 15:01:37

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: agm024126174).

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 agm024126174
data_agm024126174
_cell_length_a     8.15261
_cell_length_b     8.15261
_cell_length_c     8.15261
_cell_angle_alpha  28.74467
_cell_angle_beta   28.74467
_cell_angle_gamma  28.74467
_cell_volume       110.80191
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.85787 0.85787 0.85787 1.00000
  Mn2 Mn 0.14213 0.14213 0.14213 1.00000
  Co1 Co 0.44684 0.44684 0.44684 1.00000
  Co2 Co 0.55316 0.55316 0.55316 1.00000
  Ge1 Ge 0.24865 0.24865 0.24865 1.00000
  Ge2 Ge 0.75135 0.75135 0.75135 1.00000
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