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Pm3(ZnCo2)2

Alexandria ALEX

Alex-ID: agm005625614 · Space group: P-6m2 (#187)

Basic Information

Formula
Pm3(ZnCo2)2
Alex-ID
agm005625614
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
350.38
ų
Cell a
4.0719
Å
Cell b
4.0719
Å
Cell c
24.4009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ZnCo2)2
Pm
6.00 · 33.3%
Zn
4.00 · 22.2%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.1135
eV/atom
Corrected total energy
-92.6495
eV
Raw total energy
-92.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
17.1382
Total magnetisation
5.2210
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

Pm2ZnCo2 PmZnCo2

Computed at

2023-06-30 21:36:09.131517

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: agm005625614).

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 agm005625614
data_agm005625614
_cell_length_a     4.07192
_cell_length_b     4.07192
_cell_length_c     24.40086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       350.37627
_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 0.33333 0.66667 0.26156 1.00000
  Pm2 Pm 0.33333 0.66667 0.58672 1.00000
  Pm3 Pm 0.33333 0.66667 0.91347 1.00000
  Pm4 Pm 0.33333 0.66667 0.07159 1.00000
  Pm5 Pm 0.33333 0.66667 0.41988 1.00000
  Pm6 Pm 0.33333 0.66667 0.74679 1.00000
  Zn1 Zn 0.00000 0.00000 0.16660 1.00000
  Zn2 Zn 0.00000 0.00000 0.50324 1.00000
  Zn3 Zn 0.00000 0.00000 0.83025 1.00000
  Zn4 Zn 0.66667 0.33333 0.16647 1.00000
  Co1 Co 0.66667 0.33333 0.50308 1.00000
  Co2 Co 0.66667 0.33333 0.83036 1.00000
  Co3 Co 0.66667 0.33333 0.99380 1.00000
  Co4 Co 0.66667 0.33333 0.33943 1.00000
  Co5 Co 0.66667 0.33333 0.66676 1.00000
  Co6 Co 0.00000 0.00000 0.33935 1.00000
  Co7 Co 0.00000 0.00000 0.66676 1.00000
  Co8 Co 0.00000 0.00000 0.99388 1.00000
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