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PmZnRu

Alexandria ALEX

Alex-ID: agm070574574 · Space group: Imma (#74)

Basic Information

Formula
PmZnRu
Alex-ID
agm070574574
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.82
ų
Cell a
5.3800
Å
Cell b
5.3800
Å
Cell c
5.3800
Å
α angle
118.37
°
β angle
116.71
°
γ angle
94.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZnRu
Pm
2.00 · 33.3%
Zn
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-32.3281
eV
Raw total energy
-32.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3813
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

Pm2ZnRu2 Pm2Zn4Ru PmRu2

Computed at

2024-10-02 13:16:25.945665

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: agm070574574).

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 agm070574574
data_agm070574574
_cell_length_a     5.37995
_cell_length_b     5.37995
_cell_length_c     5.37995
_cell_angle_alpha  118.37324
_cell_angle_beta   116.71130
_cell_angle_gamma  94.31797
_cell_volume       113.82172
_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 0.35959 0.60959 0.75000 1.00000
  Pm2 Pm 0.64041 0.39041 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
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