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MnCrAuS

Alexandria ALEX

Alex-ID: agm002129602 · Space group: R3m (#160)

Basic Information

Formula
MnCrAuS
Alex-ID
agm002129602
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
186.14
ų
Cell a
2.9436
Å
Cell b
2.9436
Å
Cell c
24.8069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrAuS
Cr
3.00 · 25.0%
S
3.00 · 25.0%
Mn
3.00 · 25.0%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2703
eV/atom
Formation energy
-0.2396
eV/atom
Corrected total energy
-81.4690
eV
Raw total energy
-79.4787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6799
Total magnetisation
10.3267
μB

Additional Information

Prototype ID

ABCD_842_spg160

Decomposition

MnCr15 Mn(CrS2)2 Mn MnAu2

Computed at

2021-11-16 18:41:27

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: agm002129602).

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 agm002129602
data_agm002129602
_cell_length_a     2.94356
_cell_length_b     2.94356
_cell_length_c     24.80691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       186.14394
_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
  Cr1 Cr 0.00000 0.00000 0.97328 1.00000
  Cr2 Cr 0.33333 0.66667 0.63994 1.00000
  Cr3 Cr 0.66667 0.33333 0.30661 1.00000
  S1 S 0.00000 0.00000 0.69751 1.00000
  S2 S 0.33333 0.66667 0.36418 1.00000
  S3 S 0.66667 0.33333 0.03085 1.00000
  Mn1 Mn 0.00000 0.00000 0.55963 1.00000
  Mn2 Mn 0.33333 0.66667 0.22629 1.00000
  Mn3 Mn 0.66667 0.33333 0.89296 1.00000
  Au1 Au 0.00000 0.00000 0.80417 1.00000
  Au2 Au 0.33333 0.66667 0.47084 1.00000
  Au3 Au 0.66667 0.33333 0.13751 1.00000
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