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ZrMn2

Alexandria ALEX

Alex-ID: agm005237109 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrMn2
Alex-ID
agm005237109
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
173.20
ų
Cell a
4.9255
Å
Cell b
4.9255
Å
Cell c
8.2440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn2
Zr
4.00 · 33.3%
Mn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.1778
eV/atom
Corrected total energy
-109.6827
eV
Raw total energy
-109.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3230
Total magnetisation
5.1214
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

ZrMn2

Computed at

2023-05-05 07:26:37.022270

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: agm005237109).

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 agm005237109
data_agm005237109
_cell_length_a     4.92545
_cell_length_b     4.92545
_cell_length_c     8.24399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.20484
_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 0.33333 0.66667 0.06380 1.00000
  Zr2 Zr 0.66667 0.33333 0.56380 1.00000
  Zr3 Zr 0.66667 0.33333 0.93620 1.00000
  Zr4 Zr 0.33333 0.66667 0.43620 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.16975 0.33950 0.75000 1.00000
  Mn4 Mn 0.83025 0.16975 0.25000 1.00000
  Mn5 Mn 0.83025 0.66050 0.25000 1.00000
  Mn6 Mn 0.16975 0.83025 0.75000 1.00000
  Mn7 Mn 0.66050 0.83025 0.75000 1.00000
  Mn8 Mn 0.33950 0.16975 0.25000 1.00000
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