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Sc2Mn17C2

Alexandria ALEX

Alex-ID: agm005550596 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc2Mn17C2
Alex-ID
agm005550596
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.14
ų
Cell a
6.3919
Å
Cell b
6.3151
Å
Cell c
6.3151
Å
α angle
83.11
°
β angle
83.48
°
γ angle
83.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn17C2
Sc
2.00 · 9.5%
Mn
17.00 · 81.0%
C
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-188.4574
eV
Raw total energy
-188.4575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.0322
Total magnetisation
5.7219
μB

Additional Information

Prototype ID

A2B2C17_0_spg12

Decomposition

ScMn2 Sc2Mn2C3 Mn

Computed at

2023-06-03 15:11:06.215970

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: agm005550596).

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 agm005550596
data_agm005550596
_cell_length_a     6.39185
_cell_length_b     6.31508
_cell_length_c     6.31508
_cell_angle_alpha  83.10746
_cell_angle_beta   83.47902
_cell_angle_gamma  83.47902
_cell_volume       250.13512
_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 0.35551 0.34725 0.34725 1.00000
  Sc2 Sc 0.64449 0.65275 0.65275 1.00000
  Mn1 Mn 0.09928 0.09801 0.09801 1.00000
  Mn2 Mn 0.90072 0.90199 0.90199 1.00000
  Mn3 Mn 1.00000 0.28165 0.71835 1.00000
  Mn4 Mn 0.72292 0.00471 0.28162 1.00000
  Mn5 Mn 0.27708 0.71838 0.99529 1.00000
  Mn6 Mn 0.27708 0.99529 0.71838 1.00000
  Mn7 Mn 0.72292 0.28162 0.00471 1.00000
  Mn8 Mn 0.00000 0.71835 0.28165 1.00000
  Mn9 Mn 0.65733 0.65917 0.14656 1.00000
  Mn10 Mn 0.12713 0.64295 0.64295 1.00000
  Mn11 Mn 0.65733 0.14656 0.65917 1.00000
  Mn12 Mn 0.34267 0.34083 0.85344 1.00000
  Mn13 Mn 0.87287 0.35705 0.35705 1.00000
  Mn14 Mn 0.34267 0.85344 0.34083 1.00000
  Mn15 Mn 0.50000 0.00000 0.00000 1.00000
  Mn16 Mn 0.00000 0.50000 0.00000 1.00000
  Mn17 Mn 0.00000 0.00000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
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