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U3MnSb5

Alexandria ALEX

Alex-ID: agm005285335 · Space group: P6_3/mcm (#193)

Basic Information

Formula
U3MnSb5
Alex-ID
agm005285335
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
438.73
ų
Cell a
9.1129
Å
Cell b
9.1129
Å
Cell c
6.1003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3MnSb5
U
6.00 · 33.3%
Mn
2.00 · 11.1%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.2587
eV/atom
Corrected total energy
-131.9482
eV
Raw total energy
-131.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
32.6524
Total magnetisation
21.9452
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

UMnSb USb2

Computed at

2023-05-07 14:54:56.983431

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: agm005285335).

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 agm005285335
data_agm005285335
_cell_length_a     9.11294
_cell_length_b     9.11294
_cell_length_c     6.10027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       438.72912
_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
  U1 U 0.38861 0.00000 0.75000 1.00000
  U2 U 0.38861 0.38861 0.25000 1.00000
  U3 U 0.00000 0.61139 0.25000 1.00000
  U4 U 0.00000 0.38861 0.75000 1.00000
  U5 U 0.61139 0.61139 0.75000 1.00000
  U6 U 0.61139 0.00000 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.00000 1.00000
  Sb3 Sb 0.74252 0.00000 0.75000 1.00000
  Sb4 Sb 0.74252 0.74252 0.25000 1.00000
  Sb5 Sb 0.33333 0.66667 0.50000 1.00000
  Sb6 Sb 0.66667 0.33333 0.00000 1.00000
  Sb7 Sb 0.25748 0.00000 0.25000 1.00000
  Sb8 Sb 0.25748 0.25748 0.75000 1.00000
  Sb9 Sb 0.00000 0.74252 0.75000 1.00000
  Sb10 Sb 0.00000 0.25748 0.25000 1.00000
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