MgU(MnSe2)3

Alexandria ALEX

Alex-ID: agm071550182 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

MgU(MnSe2)3

Alex-ID

agm071550182

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,273.99

Å³

Cell a

10.8406

Cell b

10.8406

Cell c

10.8406

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgU(MnSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.1945

eV/atom

Formation energy

-0.5718

eV/atom

Corrected total energy

-270.4988

Raw total energy

-270.4988

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

38.5237

Total magnetisation

52.2289

μB

Additional Information

Prototype ID

ABC3D6_57_spg198

Decomposition

Mg3MnSe4 UMnSe3 MnSe

Computed at

2024-09-10 07:29:23.082474

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: agm071550182).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071550182
data_agm071550182
_cell_length_a     10.84064
_cell_length_b     10.84064
_cell_length_c     10.84064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1273.98674
_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
  Mg1 Mg 0.62500 0.62500 0.62500 1.00000
  Mg2 Mg 0.87500 0.37500 0.12500 1.00000
  Mg3 Mg 0.37500 0.12500 0.87500 1.00000
  Mg4 Mg 0.12500 0.87500 0.37500 1.00000
  U1 U 0.12500 0.12500 0.12500 1.00000
  U2 U 0.37500 0.87500 0.62500 1.00000
  U3 U 0.87500 0.62500 0.37500 1.00000
  U4 U 0.62500 0.37500 0.87500 1.00000
  Mn1 Mn 0.62500 0.14977 0.10023 1.00000
  Mn2 Mn 0.87500 0.85023 0.60023 1.00000
  Mn3 Mn 0.37500 0.64977 0.39977 1.00000
  Mn4 Mn 0.12500 0.35023 0.89977 1.00000
  Mn5 Mn 0.10023 0.62500 0.14977 1.00000
  Mn6 Mn 0.60023 0.87500 0.85023 1.00000
  Mn7 Mn 0.39977 0.37500 0.64977 1.00000
  Mn8 Mn 0.89977 0.12500 0.35023 1.00000
  Mn9 Mn 0.14977 0.10023 0.62500 1.00000
  Mn10 Mn 0.85023 0.60023 0.87500 1.00000
  Mn11 Mn 0.64977 0.39977 0.37500 1.00000
  Mn12 Mn 0.35023 0.89977 0.12500 1.00000
  Se1 Se 0.11827 0.12383 0.86350 1.00000
  Se2 Se 0.38173 0.87617 0.36350 1.00000
  Se3 Se 0.88173 0.62383 0.63650 1.00000
  Se4 Se 0.61827 0.37617 0.13650 1.00000
  Se5 Se 0.86350 0.11827 0.12383 1.00000
  Se6 Se 0.36350 0.38173 0.87617 1.00000
  Se7 Se 0.63650 0.88173 0.62383 1.00000
  Se8 Se 0.13650 0.61827 0.37617 1.00000
  Se9 Se 0.12383 0.86350 0.11827 1.00000
  Se10 Se 0.87617 0.36350 0.38173 1.00000
  Se11 Se 0.62383 0.63650 0.88173 1.00000
  Se12 Se 0.37617 0.13650 0.61827 1.00000
  Se13 Se 0.37383 0.86827 0.88650 1.00000
  Se14 Se 0.12617 0.13173 0.38650 1.00000
  Se15 Se 0.87383 0.63173 0.11350 1.00000
  Se16 Se 0.62617 0.36827 0.61350 1.00000
  Se17 Se 0.36827 0.61350 0.62617 1.00000
  Se18 Se 0.63173 0.11350 0.87383 1.00000
  Se19 Se 0.13173 0.38650 0.12617 1.00000
  Se20 Se 0.86827 0.88650 0.37383 1.00000
  Se21 Se 0.11350 0.87383 0.63173 1.00000
  Se22 Se 0.61350 0.62617 0.36827 1.00000
  Se23 Se 0.88650 0.37383 0.86827 1.00000
  Se24 Se 0.38650 0.12617 0.13173 1.00000

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