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Pm(Zn2Co)4

Alexandria ALEX

Alex-ID: agm003672292 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(Zn2Co)4
Alex-ID
agm003672292
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.81
ų
Cell a
4.9723
Å
Cell b
6.6448
Å
Cell c
6.6448
Å
α angle
81.95
°
β angle
68.03
°
γ angle
68.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Zn2Co)4
Pm
1.00 · 7.7%
Zn
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-45.3675
eV
Raw total energy
-45.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
9.3191
Total magnetisation
4.3099
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Pm3Zn11 Pm2Zn17 Co

Computed at

2022-04-20 21:11:24.663974

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: agm003672292).

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 agm003672292
data_agm003672292
_cell_length_a     4.97225
_cell_length_b     6.64481
_cell_length_c     6.64481
_cell_angle_alpha  81.95302
_cell_angle_beta   68.02848
_cell_angle_gamma  68.02848
_cell_volume       188.80953
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.34180 0.65820 1.00000
  Zn2 Zn 1.00000 0.65820 0.34180 1.00000
  Zn3 Zn 0.34180 0.65820 0.65820 1.00000
  Zn4 Zn 0.65820 0.34180 0.34180 1.00000
  Zn5 Zn 0.50000 0.77211 0.22789 1.00000
  Zn6 Zn 0.50000 0.22789 0.77211 1.00000
  Zn7 Zn 0.27211 0.22789 0.22789 1.00000
  Zn8 Zn 0.72789 0.77211 0.77211 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
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