Navigation

HEAS Data Platform · Materials Science Database

UMn8P5

Alexandria ALEX

Alex-ID: agm015477067 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
UMn8P5
Alex-ID
agm015477067
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
355.50
ų
Cell a
3.4650
Å
Cell b
9.4734
Å
Cell c
10.8300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn8P5
U
2.00 · 7.1%
Mn
16.00 · 57.1%
P
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.5745
eV/atom
Corrected total energy
-239.4752
eV
Raw total energy
-239.4752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
24.8066
Total magnetisation
5.6167
μB

Additional Information

Prototype ID

AB5C8_36_spg59

Decomposition

U2Mn12P7 Mn2P MnP

Computed at

2025-03-12 23:35:37

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: agm015477067).

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 agm015477067
data_agm015477067
_cell_length_a     3.46503
_cell_length_b     9.47340
_cell_length_c     10.82998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.50073
_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 0.50000 0.32037 0.50000 1.00000
  U2 U 0.00000 0.67963 0.00000 1.00000
  Mn1 Mn 0.50000 0.01777 0.67024 1.00000
  Mn2 Mn 0.50000 0.01777 0.32976 1.00000
  Mn3 Mn 0.00000 0.98223 0.82976 1.00000
  Mn4 Mn 0.00000 0.98223 0.17024 1.00000
  Mn5 Mn 0.50000 0.60603 0.73902 1.00000
  Mn6 Mn 0.50000 0.60603 0.26098 1.00000
  Mn7 Mn 0.00000 0.39397 0.76098 1.00000
  Mn8 Mn 0.00000 0.39397 0.23902 1.00000
  Mn9 Mn 0.50000 0.19713 0.85283 1.00000
  Mn10 Mn 0.50000 0.19713 0.14717 1.00000
  Mn11 Mn 0.00000 0.80287 0.64717 1.00000
  Mn12 Mn 0.00000 0.80287 0.35283 1.00000
  Mn13 Mn 0.50000 0.64612 0.50000 1.00000
  Mn14 Mn 0.00000 0.35388 0.00000 1.00000
  Mn15 Mn 0.00000 0.05157 0.50000 1.00000
  Mn16 Mn 0.50000 0.94843 0.00000 1.00000
  P1 P 0.50000 0.44892 0.88939 1.00000
  P2 P 0.50000 0.44892 0.11061 1.00000
  P3 P 0.00000 0.55108 0.61061 1.00000
  P4 P 0.00000 0.55108 0.38939 1.00000
  P5 P 0.50000 0.82436 0.81324 1.00000
  P6 P 0.50000 0.82436 0.18676 1.00000
  P7 P 0.00000 0.17564 0.68676 1.00000
  P8 P 0.00000 0.17564 0.31324 1.00000
  P9 P 0.50000 0.88003 0.50000 1.00000
  P10 P 0.00000 0.11997 0.00000 1.00000
Get direct link