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Pm4PrRu

Alexandria ALEX

Alex-ID: agm005882397 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4PrRu
Alex-ID
agm005882397
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
212.35
ų
Cell a
4.8423
Å
Cell b
4.8423
Å
Cell c
9.0562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PrRu
Pm
4.00 · 66.7%
Pr
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3713
eV/atom
Formation energy
0.2265
eV/atom
Corrected total energy
-31.7035
eV
Raw total energy
-31.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7912
Total magnetisation
0.6265
μB

Additional Information

Prototype ID

ABC4_1257_spg10

Decomposition

Pm5Ru2 Pm2Pr Pr

Computed at

2023-07-31 04:59:50.063162

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: agm005882397).

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 agm005882397
data_agm005882397
_cell_length_a     4.84233
_cell_length_b     4.84233
_cell_length_c     9.05621
_cell_angle_alpha  89.99984
_cell_angle_beta   90.00018
_cell_angle_gamma  89.99961
_cell_volume       212.35141
_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
  Pm1 Pm 0.50000 1.00000 0.31323 1.00000
  Pm2 Pm 0.00000 0.50000 0.31323 1.00000
  Pm3 Pm 1.00000 0.50000 0.68677 1.00000
  Pm4 Pm 0.50000 0.00000 0.68677 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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