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Pr2Nd5Co2Ag

Alexandria ALEX

Alex-ID: agm033108982 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2Nd5Co2Ag
Alex-ID
agm033108982
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
560.65
ų
Cell a
12.2178
Å
Cell b
12.2178
Å
Cell c
3.7558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Co2Ag
Pr
4.00 · 20.0%
Nd
10.00 · 50.0%
Co
4.00 · 20.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.0918
eV/atom
Corrected total energy
-102.8924
eV
Raw total energy
-102.8924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
24.6542
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

NdCo Nd4CoAg Pr

Computed at

2025-01-14 11:18:06

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: agm033108982).

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 agm033108982
data_agm033108982
_cell_length_a     12.21782
_cell_length_b     12.21782
_cell_length_c     3.75581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       560.64850
_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 0.18204 0.68204 0.00000 1.00000
  Pr2 Pr 0.81796 0.31796 0.00000 1.00000
  Pr3 Pr 0.31796 0.18204 0.00000 1.00000
  Pr4 Pr 0.68204 0.81796 0.00000 1.00000
  Nd1 Nd 0.06114 0.21180 0.50000 1.00000
  Nd2 Nd 0.93886 0.78820 0.50000 1.00000
  Nd3 Nd 0.78820 0.06114 0.50000 1.00000
  Nd4 Nd 0.43886 0.71180 0.50000 1.00000
  Nd5 Nd 0.21180 0.93886 0.50000 1.00000
  Nd6 Nd 0.56114 0.28820 0.50000 1.00000
  Nd7 Nd 0.71180 0.56114 0.50000 1.00000
  Nd8 Nd 0.28820 0.43886 0.50000 1.00000
  Nd9 Nd 0.00000 0.50000 0.50000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.63299 0.13299 0.00000 1.00000
  Co2 Co 0.36701 0.86701 0.00000 1.00000
  Co3 Co 0.86701 0.63299 0.00000 1.00000
  Co4 Co 0.13299 0.36701 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
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