Navigation

HEAS Data Platform · Materials Science Database

UMn3As2

Alexandria ALEX

Alex-ID: agm071834530 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
UMn3As2
Alex-ID
agm071834530
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
92.15
ų
Cell a
5.3140
Å
Cell b
5.3140
Å
Cell c
3.7682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn3As2
U
1.00 · 16.7%
Mn
3.00 · 50.0%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.2275
eV/atom
Corrected total energy
-49.4609
eV
Raw total energy
-49.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8151
Total magnetisation
2.4601
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

UMn5As3 U4Mn7As6 Mn

Computed at

2024-09-13 13:42:10.539479

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: agm071834530).

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 agm071834530
data_agm071834530
_cell_length_a     5.31405
_cell_length_b     5.31405
_cell_length_c     3.76817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.15353
_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 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  As1 As 0.66667 0.33333 0.00000 1.00000
  As2 As 0.33333 0.66667 0.00000 1.00000
Get direct link