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DyEr12C7

Alexandria ALEX

Alex-ID: agm005807296 · Space group: R-3 (#148)

Basic Information

Formula
DyEr12C7
Alex-ID
agm005807296
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
423.88
ų
Cell a
8.0362
Å
Cell b
8.0362
Å
Cell c
8.0362
Å
α angle
107.68
°
β angle
107.68
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr12C7
Dy
1.00 · 5.0%
Er
12.00 · 60.0%
C
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-129.4768
eV
Raw total energy
-129.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8411
Total magnetisation
0.0157
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

DyEr3C2 Dy4C5 Er2C

Computed at

2023-07-15 14:30:08.564356

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: agm005807296).

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 agm005807296
data_agm005807296
_cell_length_a     8.03616
_cell_length_b     8.03616
_cell_length_c     8.03616
_cell_angle_alpha  107.68400
_cell_angle_beta   107.68400
_cell_angle_gamma  107.68400
_cell_volume       423.88379
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.92992 0.30895 0.78602 1.00000
  Er2 Er 0.69105 0.21398 0.07008 1.00000
  Er3 Er 0.44321 0.15961 0.37460 1.00000
  Er4 Er 0.84039 0.62540 0.55679 1.00000
  Er5 Er 0.21398 0.07008 0.69105 1.00000
  Er6 Er 0.62540 0.55679 0.84039 1.00000
  Er7 Er 0.37460 0.44321 0.15961 1.00000
  Er8 Er 0.78602 0.92992 0.30895 1.00000
  Er9 Er 0.15961 0.37460 0.44321 1.00000
  Er10 Er 0.55679 0.84039 0.62540 1.00000
  Er11 Er 0.30895 0.78602 0.92992 1.00000
  Er12 Er 0.07008 0.69105 0.21398 1.00000
  C1 C 0.95843 0.64440 0.88342 1.00000
  C2 C 0.35560 0.11658 0.04157 1.00000
  C3 C 0.11658 0.04157 0.35560 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  C5 C 0.88342 0.95843 0.64440 1.00000
  C6 C 0.64440 0.88342 0.95843 1.00000
  C7 C 0.04157 0.35560 0.11658 1.00000
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