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U2Mn15Fe2C3

Alexandria ALEX

Alex-ID: agm009205487 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
U2Mn15Fe2C3
Alex-ID
agm009205487
Elements
4
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
258.84
ų
Cell a
6.4097
Å
Cell b
6.4097
Å
Cell c
6.4342
Å
α angle
82.92
°
β angle
82.92
°
γ angle
83.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn15Fe2C3
U
2.00 · 9.1%
Mn
15.00 · 68.2%
Fe
2.00 · 9.1%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.0396
eV/atom
Corrected total energy
-205.5885
eV
Raw total energy
-205.5885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
30.0533
Total magnetisation
3.7222
μB

Additional Information

Prototype ID

A2B2C3D15_5_spg8

Decomposition

UMn3C U2Fe3 Mn23C6 Mn

Computed at

2024-09-26 15:42:53.162642

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: agm009205487).

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 agm009205487
data_agm009205487
_cell_length_a     6.40973
_cell_length_b     6.40973
_cell_length_c     6.43421
_cell_angle_alpha  82.92319
_cell_angle_beta   82.92319
_cell_angle_gamma  83.07739
_cell_volume       258.84123
_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 0.35255 0.35255 0.35012 1.00000
  U2 U 0.66027 0.66027 0.65675 1.00000
  Mn1 Mn 0.72183 0.99832 0.27768 1.00000
  Mn2 Mn 0.27105 0.71443 0.00281 1.00000
  Mn3 Mn 0.99550 0.27528 0.72390 1.00000
  Mn4 Mn 0.71443 0.27105 0.00281 1.00000
  Mn5 Mn 0.99832 0.72183 0.27768 1.00000
  Mn6 Mn 0.27528 0.99550 0.72390 1.00000
  Mn7 Mn 0.99969 0.49154 0.00728 1.00000
  Mn8 Mn 0.00554 0.00554 0.49312 1.00000
  Mn9 Mn 0.49154 0.99969 0.00728 1.00000
  Mn10 Mn 0.10173 0.10173 0.09361 1.00000
  Mn11 Mn 0.90368 0.90368 0.90125 1.00000
  Mn12 Mn 0.65825 0.65825 0.13965 1.00000
  Mn13 Mn 0.85703 0.34161 0.34532 1.00000
  Mn14 Mn 0.34161 0.85703 0.34532 1.00000
  Mn15 Mn 0.34661 0.34661 0.84252 1.00000
  Fe1 Fe 0.15248 0.65091 0.65463 1.00000
  Fe2 Fe 0.65091 0.15248 0.65463 1.00000
  C1 C 0.49973 0.00200 0.50186 1.00000
  C2 C 0.50002 0.50002 0.99604 1.00000
  C3 C 0.00200 0.49973 0.50186 1.00000
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