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UMnPd6

Alexandria ALEX

Alex-ID: agm068890887 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UMnPd6
Alex-ID
agm068890887
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.69
ų
Cell a
5.6760
Å
Cell b
5.6760
Å
Cell c
4.0565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnPd6
U
1.00 · 12.5%
Mn
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4424
eV/atom
Corrected total energy
-55.1537
eV
Raw total energy
-55.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
7.1581
Total magnetisation
5.6437
μB

Additional Information

Prototype ID

ABC6_1102_spg2

Decomposition

UMnPd6

Computed at

2024-09-04 23:12:07.125875

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: agm068890887).

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 agm068890887
data_agm068890887
_cell_length_a     5.67605
_cell_length_b     5.67605
_cell_length_c     4.05645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.68885
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.74890 0.25110 0.00000 1.00000
  Pd2 Pd 0.25110 0.74890 0.00000 1.00000
  Pd3 Pd 0.25110 0.25110 0.00000 1.00000
  Pd4 Pd 0.74890 0.74890 0.00000 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
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