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Zr2Mn3Co

Alexandria ALEX

Alex-ID: agm034690520 · Space group: Amm2 (#38)

Basic Information

Formula
Zr2Mn3Co
Alex-ID
agm034690520
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
173.62
ų
Cell a
4.9375
Å
Cell b
4.9375
Å
Cell c
8.1166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn3Co
Zr
4.00 · 33.3%
Mn
6.00 · 50.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-106.0666
eV
Raw total energy
-106.0666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.2457
Total magnetisation
6.6827
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Zr2Mn3Co

Computed at

2025-04-14 03:40:22

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: agm034690520).

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 agm034690520
data_agm034690520
_cell_length_a     4.93751
_cell_length_b     4.93751
_cell_length_c     8.11661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.66441
_cell_volume       173.62431
_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
  Zr1 Zr 0.66539 0.33461 0.18549 1.00000
  Zr2 Zr 0.33201 0.66799 0.31194 1.00000
  Zr3 Zr 0.33201 0.66799 0.68806 1.00000
  Zr4 Zr 0.66539 0.33461 0.81451 1.00000
  Mn1 Mn 0.17118 0.82882 0.00000 1.00000
  Mn2 Mn 0.83274 0.65804 0.50000 1.00000
  Mn3 Mn 0.34196 0.16726 0.50000 1.00000
  Mn4 Mn 0.83314 0.16686 0.50000 1.00000
  Mn5 Mn 0.99554 0.00446 0.25148 1.00000
  Mn6 Mn 0.99554 0.00446 0.74852 1.00000
  Co1 Co 0.16683 0.33031 0.00000 1.00000
  Co2 Co 0.66969 0.83317 0.00000 1.00000
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