Navigation

HEAS Data Platform · Materials Science Database

ZrU2Mn9

Alexandria ALEX

Alex-ID: agm005934522 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
ZrU2Mn9
Alex-ID
agm005934522
Elements
3
Sites
24
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
335.01
ų
Cell a
5.0433
Å
Cell b
8.1503
Å
Cell c
8.1503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2Mn9
Zr
2.00 · 8.3%
U
4.00 · 16.7%
Mn
18.00 · 75.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-226.2599
eV
Raw total energy
-226.2599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
37.8176
Total magnetisation
10.5621
μB

Additional Information

Prototype ID

AB2C9_14_spg127

Decomposition

Zr2UMn3 ZrMn12 UMn

Computed at

2023-07-24 12:05:34.306423

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: agm005934522).

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 agm005934522
data_agm005934522
_cell_length_a     5.04328
_cell_length_b     8.15026
_cell_length_c     8.15026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.00870
_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 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.61416 0.11416 1.00000
  U2 U 0.00000 0.38584 0.88584 1.00000
  U3 U 0.00000 0.11416 0.38584 1.00000
  U4 U 0.00000 0.88584 0.61416 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.70287 0.56588 1.00000
  Mn4 Mn 0.50000 0.29713 0.43412 1.00000
  Mn5 Mn 0.50000 0.20287 0.93412 1.00000
  Mn6 Mn 0.50000 0.79713 0.06588 1.00000
  Mn7 Mn 0.50000 0.43412 0.70287 1.00000
  Mn8 Mn 0.50000 0.56588 0.29713 1.00000
  Mn9 Mn 0.50000 0.06588 0.20287 1.00000
  Mn10 Mn 0.50000 0.93412 0.79713 1.00000
  Mn11 Mn 0.75222 0.81367 0.31367 1.00000
  Mn12 Mn 0.75222 0.18633 0.68633 1.00000
  Mn13 Mn 0.75222 0.31367 0.18633 1.00000
  Mn14 Mn 0.75222 0.68633 0.81367 1.00000
  Mn15 Mn 0.24778 0.18633 0.68633 1.00000
  Mn16 Mn 0.24778 0.81367 0.31367 1.00000
  Mn17 Mn 0.24778 0.68633 0.81367 1.00000
  Mn18 Mn 0.24778 0.31367 0.18633 1.00000
Get direct link