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Zr3Mn2

Alexandria ALEX

Alex-ID: agm005411285 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Mn2
Alex-ID
agm005411285
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.77
ų
Cell a
10.4770
Å
Cell b
10.4770
Å
Cell c
10.4770
Å
α angle
17.60
°
β angle
17.60
°
γ angle
17.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Mn2
Zr
3.00 · 60.0%
Mn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3707
eV/atom
Formation energy
0.2631
eV/atom
Corrected total energy
-42.6683
eV
Raw total energy
-42.6683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3588
Total magnetisation
0.8773
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

ZrMn2 Zr

Computed at

2023-03-17 17:56:05.466996

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: agm005411285).

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 agm005411285
data_agm005411285
_cell_length_a     10.47697
_cell_length_b     10.47697
_cell_length_c     10.47697
_cell_angle_alpha  17.59992
_cell_angle_beta   17.59992
_cell_angle_gamma  17.59992
_cell_volume       91.77236
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.78942 0.78942 0.78942 1.00000
  Zr3 Zr 0.21058 0.21058 0.21058 1.00000
  Mn1 Mn 0.60320 0.60320 0.60320 1.00000
  Mn2 Mn 0.39680 0.39680 0.39680 1.00000
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