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Zr4Mn3

Alexandria ALEX

Alex-ID: agm005487594 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Mn3
Alex-ID
agm005487594
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.71
ų
Cell a
12.0823
Å
Cell b
12.0823
Å
Cell c
12.0823
Å
α angle
164.39
°
β angle
164.39
°
γ angle
22.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Mn3
Zr
4.00 · 57.1%
Mn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-60.9801
eV
Raw total energy
-60.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.8930
Total magnetisation
6.5799
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

ZrMn2 Zr

Computed at

2023-03-18 00:11:04.302170

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: agm005487594).

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 agm005487594
data_agm005487594
_cell_length_a     12.08228
_cell_length_b     12.08228
_cell_length_c     12.08228
_cell_angle_alpha  164.38886
_cell_angle_beta   164.38886
_cell_angle_gamma  22.14688
_cell_volume       127.70860
_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 0.84382 0.84382 0.00000 1.00000
  Zr2 Zr 0.56487 0.56487 0.00000 1.00000
  Zr3 Zr 0.43513 0.43513 0.00000 1.00000
  Zr4 Zr 0.15618 0.15618 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.72398 0.72398 0.00000 1.00000
  Mn3 Mn 0.27602 0.27602 0.00000 1.00000
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