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ZrMnNb

Alexandria ALEX

Alex-ID: agm005691835 · Space group: Imma (#74)

Basic Information

Formula
ZrMnNb
Alex-ID
agm005691835
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.48
ų
Cell a
5.2882
Å
Cell b
5.2296
Å
Cell c
5.2296
Å
α angle
64.22
°
β angle
59.63
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnNb
Zr
2.00 · 33.3%
Mn
2.00 · 33.3%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-56.0452
eV
Raw total energy
-56.0452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.4640
Total magnetisation
0.1752
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Zr ZrMn2 ZrNb17

Computed at

2023-06-17 20:43:36.966861

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: agm005691835).

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 agm005691835
data_agm005691835
_cell_length_a     5.28816
_cell_length_b     5.22962
_cell_length_c     5.22962
_cell_angle_alpha  64.21594
_cell_angle_beta   59.62902
_cell_angle_gamma  59.62902
_cell_volume       104.48340
_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 0.88536 0.36464 0.36464 1.00000
  Zr2 Zr 0.11464 0.63536 0.63536 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
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