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U2Mn3Si5

Alexandria ALEX

Alex-ID: agm005608370 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
U2Mn3Si5
Alex-ID
agm005608370
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
298.97
ų
Cell a
5.3427
Å
Cell b
8.0308
Å
Cell c
8.0308
Å
α angle
72.19
°
β angle
70.57
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn3Si5
U
4.00 · 20.0%
Mn
6.00 · 30.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.4510
eV/atom
Corrected total energy
-163.4200
eV
Raw total energy
-163.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
22.2638
Total magnetisation
4.9693
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

U2Mn3Si5

Computed at

2023-06-25 09:58:24.645144

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: agm005608370).

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 agm005608370
data_agm005608370
_cell_length_a     5.34274
_cell_length_b     8.03079
_cell_length_c     8.03079
_cell_angle_alpha  72.19054
_cell_angle_beta   70.57087
_cell_angle_gamma  70.57087
_cell_volume       298.97275
_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 0.14127 0.58472 0.13273 1.00000
  U2 U 0.64127 0.13273 0.58472 1.00000
  U3 U 0.85873 0.41528 0.86727 1.00000
  U4 U 0.35873 0.86727 0.41528 1.00000
  Mn1 Mn 0.35139 0.55386 0.74335 1.00000
  Mn2 Mn 0.85139 0.74335 0.55386 1.00000
  Mn3 Mn 0.64861 0.44614 0.25665 1.00000
  Mn4 Mn 0.14861 0.25665 0.44614 1.00000
  Mn5 Mn 0.25000 0.00000 0.00000 1.00000
  Mn6 Mn 0.75000 0.00000 0.00000 1.00000
  Si1 Si 0.40729 0.26414 0.92127 1.00000
  Si2 Si 0.90729 0.92127 0.26414 1.00000
  Si3 Si 0.59271 0.73586 0.07873 1.00000
  Si4 Si 0.09271 0.07873 0.73586 1.00000
  Si5 Si 0.45559 0.79441 0.79441 1.00000
  Si6 Si 0.54441 0.20559 0.20559 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.04441 0.20559 0.20559 1.00000
  Si10 Si 0.95559 0.79441 0.79441 1.00000
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