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Pm4ZnRu

Alexandria ALEX

Alex-ID: agm005802472 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Pm4ZnRu
Alex-ID
agm005802472
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
651.11
ų
Cell a
9.7287
Å
Cell b
9.7287
Å
Cell c
9.7287
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ZnRu
Pm
16.00 · 66.7%
Zn
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-123.9250
eV
Raw total energy
-123.9250
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.3407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Pm2Zn Pm5Ru2 PmZn

Computed at

2023-07-31 16:47:58.902674

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: agm005802472).

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 agm005802472
data_agm005802472
_cell_length_a     9.72872
_cell_length_b     9.72872
_cell_length_c     9.72872
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00002
_cell_volume       651.10674
_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 0.40106 0.40106 0.40106 1.00000
  Pm2 Pm 0.79683 0.40106 0.40106 1.00000
  Pm3 Pm 0.40106 0.79683 0.40106 1.00000
  Pm4 Pm 0.40106 0.40106 0.79683 1.00000
  Pm5 Pm 0.55704 0.55704 0.94296 1.00000
  Pm6 Pm 0.94296 0.94296 0.55704 1.00000
  Pm7 Pm 0.55704 0.94296 0.55704 1.00000
  Pm8 Pm 0.94296 0.55704 0.94296 1.00000
  Pm9 Pm 0.94296 0.55704 0.55704 1.00000
  Pm10 Pm 0.55704 0.94296 0.94296 1.00000
  Pm11 Pm 0.18826 0.18826 0.81174 1.00000
  Pm12 Pm 0.81174 0.81174 0.18826 1.00000
  Pm13 Pm 0.18826 0.81174 0.18826 1.00000
  Pm14 Pm 0.81174 0.18826 0.81174 1.00000
  Pm15 Pm 0.81174 0.18826 0.18826 1.00000
  Pm16 Pm 0.18826 0.81174 0.81174 1.00000
  Zn1 Zn 0.17346 0.17346 0.17346 1.00000
  Zn2 Zn 0.47963 0.17346 0.17346 1.00000
  Zn3 Zn 0.17346 0.47963 0.17346 1.00000
  Zn4 Zn 0.17346 0.17346 0.47963 1.00000
  Ru1 Ru 0.61191 0.61191 0.61191 1.00000
  Ru2 Ru 0.16426 0.61191 0.61191 1.00000
  Ru3 Ru 0.61191 0.16426 0.61191 1.00000
  Ru4 Ru 0.61191 0.61191 0.16426 1.00000
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