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UMn5As3

Alexandria ALEX

Alex-ID: agm012498053 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
UMn5As3
Alex-ID
agm012498053
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
264.14
ų
Cell a
7.1871
Å
Cell b
3.7284
Å
Cell c
9.9991
Å
α angle
90.00
°
β angle
99.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn5As3
U
2.00 · 11.1%
Mn
10.00 · 55.6%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.3124
eV/atom
Corrected total energy
-147.7921
eV
Raw total energy
-147.7921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.3417
Total magnetisation
16.4202
μB

Additional Information

Prototype ID

AB3C5_88_spg11

Decomposition

UMn5As3

Computed at

2025-02-25 00:32:54

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: agm012498053).

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 agm012498053
data_agm012498053
_cell_length_a     7.18710
_cell_length_b     3.72842
_cell_length_c     9.99909
_cell_angle_alpha  90.00000
_cell_angle_beta   99.65854
_cell_angle_gamma  90.00000
_cell_volume       264.14276
_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 0.80893 0.25000 0.21040 1.00000
  U2 U 0.19107 0.75000 0.78960 1.00000
  Mn1 Mn 0.52973 0.25000 0.90841 1.00000
  Mn2 Mn 0.47027 0.75000 0.09159 1.00000
  Mn3 Mn 0.92832 0.25000 0.90267 1.00000
  Mn4 Mn 0.07168 0.75000 0.09733 1.00000
  Mn5 Mn 0.61955 0.25000 0.48936 1.00000
  Mn6 Mn 0.38045 0.75000 0.51064 1.00000
  Mn7 Mn 0.13090 0.25000 0.50605 1.00000
  Mn8 Mn 0.86910 0.75000 0.49395 1.00000
  Mn9 Mn 0.31592 0.25000 0.27475 1.00000
  Mn10 Mn 0.68408 0.75000 0.72525 1.00000
  As1 As 0.25359 0.25000 0.02245 1.00000
  As2 As 0.74641 0.75000 0.97755 1.00000
  As3 As 0.42979 0.25000 0.66748 1.00000
  As4 As 0.57021 0.75000 0.33252 1.00000
  As5 As 0.90003 0.25000 0.65692 1.00000
  As6 As 0.09997 0.75000 0.34308 1.00000
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