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ZrMn2Ni3

Alexandria ALEX

Alex-ID: agm032609920 · Space group: Cmmm (#65)

Basic Information

Formula
ZrMn2Ni3
Alex-ID
agm032609920
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
79.07
ų
Cell a
4.8414
Å
Cell b
4.8414
Å
Cell c
4.0307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn2Ni3
Zr
1.00 · 16.7%
Mn
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.1759
eV/atom
Corrected total energy
-45.2940
eV
Raw total energy
-45.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
6.7926
Total magnetisation
3.3083
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

ZrNi3 Mn

Computed at

2024-09-13 13:40:41.501995

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: agm032609920).

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 agm032609920
data_agm032609920
_cell_length_a     4.84140
_cell_length_b     4.84140
_cell_length_c     4.03072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.17942
_cell_volume       79.07334
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.82866 0.17134 0.00000 1.00000
  Ni3 Ni 0.17134 0.82866 0.00000 1.00000
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