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ScMn2C3

Alexandria ALEX

Alex-ID: agm005689675 · Space group: Imma (#74)

Basic Information

Formula
ScMn2C3
Alex-ID
agm005689675
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
146.82
ų
Cell a
4.8755
Å
Cell b
6.7105
Å
Cell c
6.1171
Å
α angle
123.50
°
β angle
66.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn2C3
Sc
2.00 · 16.7%
Mn
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
0.0564
eV/atom
Corrected total energy
-104.0080
eV
Raw total energy
-104.0080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.8623
Total magnetisation
5.0700
μB

Additional Information

Prototype ID

AB2C3_2212_spg74

Decomposition

Sc(MnC)2 C

Computed at

2023-08-07 10:13:36.049823

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: agm005689675).

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 agm005689675
data_agm005689675
_cell_length_a     4.87553
_cell_length_b     6.71047
_cell_length_c     6.11715
_cell_angle_alpha  123.50349
_cell_angle_beta   66.64509
_cell_angle_gamma  89.99980
_cell_volume       146.81725
_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
  Sc1 Sc 0.91757 0.33056 0.66162 1.00000
  Sc2 Sc 0.08243 0.66944 0.33838 1.00000
  Mn1 Mn 0.50063 0.19154 0.99879 1.00000
  Mn2 Mn 0.49937 0.80846 0.00121 1.00000
  Mn3 Mn 0.99944 0.80842 0.00119 1.00000
  Mn4 Mn 0.00056 0.19158 0.99881 1.00000
  C1 C 0.32803 0.52538 0.84299 1.00000
  C2 C 0.67197 0.47462 0.15701 1.00000
  C3 C 0.67139 0.68347 0.15816 1.00000
  C4 C 0.32861 0.31653 0.84184 1.00000
  C5 C 0.17382 0.07764 0.15311 1.00000
  C6 C 0.82618 0.92236 0.84689 1.00000
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