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Mn3Zn2Cr3

Alexandria ALEX

Alex-ID: agm009493554 · Space group: Immm (#71)

Basic Information

Formula
Mn3Zn2Cr3
Alex-ID
agm009493554
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
101.74
ų
Cell a
8.7408
Å
Cell b
8.7408
Å
Cell c
8.7408
Å
α angle
160.54
°
β angle
152.76
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Zn2Cr3
Mn
3.00 · 37.5%
Zn
2.00 · 25.0%
Cr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-57.9305
eV
Raw total energy
-57.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.1624
Total magnetisation
-2.3802
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Mn MnZn3 MnCr15

Computed at

2024-03-04 10:34:18.727249

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: agm009493554).

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 agm009493554
data_agm009493554
_cell_length_a     8.74081
_cell_length_b     8.74081
_cell_length_c     8.74081
_cell_angle_alpha  160.54446
_cell_angle_beta   152.75550
_cell_angle_gamma  33.69925
_cell_volume       101.73903
_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 0.38251 0.38251 0.00000 1.00000
  Mn2 Mn 0.61749 0.61749 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.74738 0.24738 0.50000 1.00000
  Zn2 Zn 0.25262 0.75262 0.50000 1.00000
  Cr1 Cr 0.88126 0.88126 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.11874 0.11874 0.00000 1.00000
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