Navigation

HEAS Data Platform · Materials Science Database

ZrMn4(FeGe3)2

Alexandria ALEX

Alex-ID: agm020277217 · Space group: Cmm2 (#35)

Basic Information

Formula
ZrMn4(FeGe3)2
Alex-ID
agm020277217
Elements
4
Sites
13
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
182.02
ų
Cell a
5.1004
Å
Cell b
5.1004
Å
Cell c
8.1031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn4(FeGe3)2
Zr
1.00 · 7.7%
Mn
4.00 · 30.8%
Fe
2.00 · 15.4%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.2899
eV/atom
Corrected total energy
-93.6252
eV
Raw total energy
-93.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.6558
Total magnetisation
11.1359
μB

Additional Information

Prototype ID

AB2C4D6_79_spg35

Decomposition

ZrMn2(Fe2Ge3)2 Zr(MnGe)6

Computed at

2024-09-04 22:08:47.760247

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: agm020277217).

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 agm020277217
data_agm020277217
_cell_length_a     5.10040
_cell_length_b     5.10040
_cell_length_c     8.10314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.28967
_cell_volume       182.01952
_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 0.99844 1.00000
  Mn1 Mn 0.00000 0.00000 0.25013 1.00000
  Mn2 Mn 0.50000 0.00000 0.75053 1.00000
  Mn3 Mn 0.00000 0.50000 0.75053 1.00000
  Mn4 Mn 0.00000 0.00000 0.75126 1.00000
  Fe1 Fe 0.50000 0.00000 0.24937 1.00000
  Fe2 Fe 0.00000 0.50000 0.24937 1.00000
  Ge1 Ge 0.16856 0.83144 0.99925 1.00000
  Ge2 Ge 0.83144 0.16856 0.99925 1.00000
  Ge3 Ge 0.16837 0.83163 0.50075 1.00000
  Ge4 Ge 0.83163 0.16837 0.50075 1.00000
  Ge5 Ge 0.50000 0.50000 0.34076 1.00000
  Ge6 Ge 0.50000 0.50000 0.65958 1.00000
Get direct link