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UMnPt6

Alexandria ALEX

Alex-ID: agm070167804 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
UMnPt6
Alex-ID
agm070167804
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
531.32
ų
Cell a
7.0058
Å
Cell b
7.0058
Å
Cell c
11.4750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnPt6
U
4.00 · 12.5%
Mn
4.00 · 12.5%
Pt
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.5318
eV/atom
Corrected total energy
-244.9607
eV
Raw total energy
-244.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
29.9065
Total magnetisation
2.9793
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

UMnPt6

Computed at

2024-07-21 23:40:55.338728

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: agm070167804).

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 agm070167804
data_agm070167804
_cell_length_a     7.00583
_cell_length_b     7.00583
_cell_length_c     11.47501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.37521
_cell_volume       531.31612
_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 0.24849 0.75151 0.50000 1.00000
  U2 U 0.75151 0.24849 0.50000 1.00000
  U3 U 0.50000 0.50000 0.24141 1.00000
  U4 U 0.50000 0.50000 0.75859 1.00000
  Mn1 Mn 0.25333 0.74667 0.00000 1.00000
  Mn2 Mn 0.74667 0.25333 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.24042 1.00000
  Mn4 Mn 0.00000 0.00000 0.75958 1.00000
  Pt1 Pt 0.25083 0.74917 0.24624 1.00000
  Pt2 Pt 0.87533 0.62721 0.37137 1.00000
  Pt3 Pt 0.12467 0.37279 0.37137 1.00000
  Pt4 Pt 0.74917 0.25083 0.24624 1.00000
  Pt5 Pt 0.37279 0.12467 0.37137 1.00000
  Pt6 Pt 0.62721 0.87533 0.37137 1.00000
  Pt7 Pt 0.50000 0.50000 0.00000 1.00000
  Pt8 Pt 0.12188 0.37216 0.12250 1.00000
  Pt9 Pt 0.37216 0.12188 0.12250 1.00000
  Pt10 Pt 0.25083 0.74917 0.75376 1.00000
  Pt11 Pt 0.87812 0.62784 0.87750 1.00000
  Pt12 Pt 0.12188 0.37216 0.87750 1.00000
  Pt13 Pt 0.74917 0.25083 0.75376 1.00000
  Pt14 Pt 0.37216 0.12188 0.87750 1.00000
  Pt15 Pt 0.62784 0.87812 0.87750 1.00000
  Pt16 Pt 0.50000 0.50000 0.50000 1.00000
  Pt17 Pt 0.12467 0.37279 0.62863 1.00000
  Pt18 Pt 0.37279 0.12467 0.62863 1.00000
  Pt19 Pt 0.00000 0.00000 0.00000 1.00000
  Pt20 Pt 0.62784 0.87812 0.12250 1.00000
  Pt21 Pt 0.87812 0.62784 0.12250 1.00000
  Pt22 Pt 0.00000 0.00000 0.50000 1.00000
  Pt23 Pt 0.62721 0.87533 0.62863 1.00000
  Pt24 Pt 0.87533 0.62721 0.62863 1.00000
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