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DyMn2C3

Alexandria ALEX

Alex-ID: agm005689803 · Space group: Cmcm (#63)

Basic Information

Formula
DyMn2C3
Alex-ID
agm005689803
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.73
ų
Cell a
4.8526
Å
Cell b
6.6051
Å
Cell c
5.5693
Å
α angle
126.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn2C3
Dy
2.00 · 16.7%
Mn
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.0211
eV/atom
Corrected total energy
-101.4825
eV
Raw total energy
-101.4825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.2490
Total magnetisation
4.4538
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Dy(MnC)2 C

Computed at

2023-08-07 08:42:00.083451

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: agm005689803).

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 agm005689803
data_agm005689803
_cell_length_a     4.85258
_cell_length_b     6.60512
_cell_length_c     5.56929
_cell_angle_alpha  126.37008
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.73375
_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
  Dy1 Dy 0.75000 0.29640 0.59281 1.00000
  Dy2 Dy 0.25000 0.70360 0.40719 1.00000
  Mn1 Mn 0.50000 0.18944 0.00000 1.00000
  Mn2 Mn 0.50000 0.81056 1.00000 1.00000
  Mn3 Mn 0.00000 0.81056 1.00000 1.00000
  Mn4 Mn 0.00000 0.18944 0.00000 1.00000
  C1 C 0.25000 0.53027 0.84730 1.00000
  C2 C 0.75000 0.46973 0.15270 1.00000
  C3 C 0.75000 0.68297 0.15270 1.00000
  C4 C 0.25000 0.31703 0.84730 1.00000
  C5 C 0.25000 0.08693 0.17386 1.00000
  C6 C 0.75000 0.91307 0.82614 1.00000
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