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Hf3U2Mn3

Alexandria ALEX

Alex-ID: agm008979653 · Space group: Cmcm (#63)

Basic Information

Formula
Hf3U2Mn3
Alex-ID
agm008979653
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
284.52
ų
Cell a
6.5131
Å
Cell b
6.5131
Å
Cell c
13.5201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3U2Mn3
Hf
6.00 · 37.5%
U
4.00 · 25.0%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.0917
eV/atom
Corrected total energy
-161.3576
eV
Raw total energy
-161.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3842
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Hf2UMn3 Hf U

Computed at

2024-03-17 14:13:52.584316

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: agm008979653).

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 agm008979653
data_agm008979653
_cell_length_a     6.51309
_cell_length_b     6.51309
_cell_length_c     13.52008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.25859
_cell_volume       284.51885
_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
  Hf1 Hf 0.58327 0.41673 0.37042 1.00000
  Hf2 Hf 0.41673 0.58327 0.87042 1.00000
  Hf3 Hf 0.58327 0.41673 0.12958 1.00000
  Hf4 Hf 0.41673 0.58327 0.62958 1.00000
  Hf5 Hf 0.91457 0.08543 0.25000 1.00000
  Hf6 Hf 0.08543 0.91457 0.75000 1.00000
  U1 U 0.69994 0.30006 0.91723 1.00000
  U2 U 0.30006 0.69994 0.41723 1.00000
  U3 U 0.69994 0.30006 0.58277 1.00000
  U4 U 0.30006 0.69994 0.08277 1.00000
  Mn1 Mn 0.91892 0.08108 0.45660 1.00000
  Mn2 Mn 0.08108 0.91892 0.95660 1.00000
  Mn3 Mn 0.91892 0.08108 0.04340 1.00000
  Mn4 Mn 0.08108 0.91892 0.54340 1.00000
  Mn5 Mn 0.22349 0.77651 0.25000 1.00000
  Mn6 Mn 0.77651 0.22349 0.75000 1.00000
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