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Mn4Cr3Se8

Alexandria ALEX

Alex-ID: agm005706018 · Space group: R-3m (#166)

Basic Information

Formula
Mn4Cr3Se8
Alex-ID
agm005706018
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.79
ų
Cell a
7.5316
Å
Cell b
7.5316
Å
Cell c
7.7610
Å
α angle
60.97
°
β angle
60.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cr3Se8
Mn
4.00 · 26.7%
Cr
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-99.4432
eV
Raw total energy
-99.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.5502
Total magnetisation
27.6080
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Mn(CrSe2)2 Mn MnSe

Computed at

2023-06-29 17:57:12.478112

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: agm005706018).

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 agm005706018
data_agm005706018
_cell_length_a     7.53155
_cell_length_b     7.53155
_cell_length_c     7.76096
_cell_angle_alpha  60.97301
_cell_angle_beta   60.97301
_cell_angle_gamma  59.99998
_cell_volume       315.79295
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.36230 0.36230 0.91311 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.63770 0.63770 0.08689 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.23462 0.23462 0.29613 1.00000
  Se2 Se 0.22884 0.75165 0.26786 1.00000
  Se3 Se 0.75165 0.75165 0.26786 1.00000
  Se4 Se 0.75165 0.22884 0.26786 1.00000
  Se5 Se 0.76538 0.76538 0.70387 1.00000
  Se6 Se 0.77116 0.24835 0.73214 1.00000
  Se7 Se 0.24835 0.24835 0.73214 1.00000
  Se8 Se 0.24835 0.77116 0.73214 1.00000
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