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MnCd3Se4

Alexandria ALEX

Alex-ID: agm006097802 · Space group: Pmn2_1 (#31)

Basic Information

Formula
MnCd3Se4
Alex-ID
agm006097802
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
457.21
ų
Cell a
7.0630
Å
Cell b
7.4875
Å
Cell c
8.6455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd3Se4
Mn
2.00 · 12.5%
Se
8.00 · 50.0%
Cd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-60.9395
eV
Raw total energy
-60.9395
eV

Electronic Structure

Indirect band gap
0.3169
eV
Direct band gap
0.3169
eV
DOS at Fermi level
0.0916
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

MnCd3Se4

Computed at

2023-09-30 07:15:40.426815

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: agm006097802).

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 agm006097802
data_agm006097802
_cell_length_a     7.06300
_cell_length_b     7.48753
_cell_length_c     8.64546
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.21051
_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 0.00309 0.16938 0.00000 1.00000
  Mn2 Mn 0.50309 0.83062 0.50000 1.00000
  Se1 Se 0.12156 0.84946 0.00000 1.00000
  Se2 Se 0.64402 0.16941 0.00000 1.00000
  Se3 Se 0.12081 0.32816 0.24098 1.00000
  Se4 Se 0.62081 0.67184 0.25902 1.00000
  Se5 Se 0.14402 0.83059 0.50000 1.00000
  Se6 Se 0.62156 0.15054 0.50000 1.00000
  Se7 Se 0.62081 0.67184 0.74098 1.00000
  Se8 Se 0.12081 0.32816 0.75902 1.00000
  Cd1 Cd 0.50227 0.83674 0.00000 1.00000
  Cd2 Cd 0.00135 0.66855 0.24927 1.00000
  Cd3 Cd 0.50135 0.33145 0.25073 1.00000
  Cd4 Cd 0.00227 0.16326 0.50000 1.00000
  Cd5 Cd 0.50135 0.33145 0.74927 1.00000
  Cd6 Cd 0.00135 0.66855 0.75073 1.00000
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