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Pm4ZnCo3

Alexandria ALEX

Alex-ID: agm006106902 · Space group: Pmm2 (#25)

Basic Information

Formula
Pm4ZnCo3
Alex-ID
agm006106902
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
180.90
ų
Cell a
4.0589
Å
Cell b
4.1447
Å
Cell c
10.7529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ZnCo3
Zn
1.00 · 12.5%
Co
3.00 · 37.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.1136
eV/atom
Corrected total energy
-42.5607
eV
Raw total energy
-42.5607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.5591
Total magnetisation
1.4002
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

PmZn PmCo

Computed at

2023-09-22 22:36:25.556594

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: agm006106902).

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 agm006106902
data_agm006106902
_cell_length_a     4.05894
_cell_length_b     4.14472
_cell_length_c     10.75295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.89879
_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
  Zn1 Zn 0.50000 0.50000 0.06165 1.00000
  Co1 Co 0.00000 0.50000 0.55288 1.00000
  Co2 Co 0.00000 0.00000 0.45624 1.00000
  Co3 Co 0.50000 0.00000 0.93223 1.00000
  Pm1 Pm 0.50000 0.50000 0.36535 1.00000
  Pm2 Pm 0.00000 0.50000 0.85056 1.00000
  Pm3 Pm 0.00000 0.00000 0.13760 1.00000
  Pm4 Pm 0.50000 0.00000 0.64350 1.00000
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