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Zr5Mn3

Alexandria ALEX

Alex-ID: agm009397207 · Space group: Immm (#71)

Basic Information

Formula
Zr5Mn3
Alex-ID
agm009397207
Elements
2
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
289.31
ų
Cell a
3.2441
Å
Cell b
4.8187
Å
Cell c
18.5072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Mn3
Zr
10.00 · 62.5%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-140.5642
eV
Raw total energy
-140.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
17.8964
Total magnetisation
1.3889
μB

Additional Information

Prototype ID

A3B5_1643_spg71

Decomposition

ZrMn2 Zr

Computed at

2024-03-17 13:59:26.286923

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: agm009397207).

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 agm009397207
data_agm009397207
_cell_length_a     3.24411
_cell_length_b     4.81874
_cell_length_c     18.50721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.31448
_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 0.74788 0.50000 0.61409 1.00000
  Zr2 Zr 0.25212 0.00000 0.11409 1.00000
  Zr3 Zr 0.74788 0.50000 0.38591 1.00000
  Zr4 Zr 0.25212 0.00000 0.88591 1.00000
  Zr5 Zr 0.75000 0.00000 0.27263 1.00000
  Zr6 Zr 0.25000 0.50000 0.77263 1.00000
  Zr7 Zr 0.75000 0.00000 0.72737 1.00000
  Zr8 Zr 0.25000 0.50000 0.22737 1.00000
  Zr9 Zr 0.25225 0.50000 0.00000 1.00000
  Zr10 Zr 0.74775 0.00000 0.50000 1.00000
  Mn1 Mn 0.75152 0.50000 0.11678 1.00000
  Mn2 Mn 0.24848 0.00000 0.61678 1.00000
  Mn3 Mn 0.75152 0.50000 0.88322 1.00000
  Mn4 Mn 0.24848 0.00000 0.38322 1.00000
  Mn5 Mn 0.75242 0.00000 0.00000 1.00000
  Mn6 Mn 0.24758 0.50000 0.50000 1.00000
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