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U2MnNiSe6

Alexandria ALEX

Alex-ID: agm005236050 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U2MnNiSe6
Alex-ID
agm005236050
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.82
ų
Cell a
6.2912
Å
Cell b
6.2912
Å
Cell c
9.1685
Å
α angle
89.44
°
β angle
89.44
°
γ angle
35.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2MnNiSe6
U
2.00 · 20.0%
Mn
1.00 · 10.0%
Ni
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.7962
eV/atom
Corrected total energy
-66.4358
eV
Raw total energy
-66.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.6958
Total magnetisation
6.8597
μB

Additional Information

Prototype ID

ABC2D6_216_spg12

Decomposition

Mn2NiSe4 U8NiSe17 Mn3Ni5 MnNi3Se4

Computed at

2023-04-21 07:09:38.202859

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: agm005236050).

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 agm005236050
data_agm005236050
_cell_length_a     6.29118
_cell_length_b     6.29118
_cell_length_c     9.16852
_cell_angle_alpha  89.43507
_cell_angle_beta   89.43507
_cell_angle_gamma  35.90853
_cell_volume       212.81547
_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 0.73952 0.73952 0.76008 1.00000
  U2 U 0.26048 0.26048 0.23992 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.13665 0.13665 0.94978 1.00000
  Se2 Se 0.86335 0.86335 0.05022 1.00000
  Se3 Se 0.14400 0.14400 0.55315 1.00000
  Se4 Se 0.85600 0.85600 0.44685 1.00000
  Se5 Se 0.41646 0.41646 0.75457 1.00000
  Se6 Se 0.58354 0.58354 0.24543 1.00000
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