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Mn3ZnC

Alexandria ALEX

Alex-ID: agm005771069 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3ZnC
Alex-ID
agm005771069
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
118.12
ų
Cell a
3.9085
Å
Cell b
5.4060
Å
Cell c
6.2096
Å
α angle
64.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3ZnC
Mn
6.00 · 60.0%
Zn
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-75.7543
eV
Raw total energy
-75.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.9988
Total magnetisation
14.8525
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

C Zn Mn23C6

Computed at

2023-07-03 03:22:00.565426

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: agm005771069).

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 agm005771069
data_agm005771069
_cell_length_a     3.90845
_cell_length_b     5.40596
_cell_length_c     6.20960
_cell_angle_alpha  64.19692
_cell_angle_beta   89.99910
_cell_angle_gamma  90.00021
_cell_volume       118.12068
_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 0.84477 0.36205 0.50164 1.00000
  Mn2 Mn 0.34474 0.99694 0.73186 1.00000
  Mn3 Mn 0.34482 0.72715 0.27140 1.00000
  Mn4 Mn 0.84477 0.86204 0.50164 1.00000
  Mn5 Mn 0.84478 0.10858 0.00164 1.00000
  Mn6 Mn 0.84479 0.61551 0.00163 1.00000
  Zn1 Zn 0.34478 0.23948 0.24673 1.00000
  Zn2 Zn 0.34478 0.48460 0.75653 1.00000
  C1 C 0.84483 0.73704 0.25164 1.00000
  C2 C 0.84473 0.98705 0.75162 1.00000
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