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DyEr3C8

Alexandria ALEX

Alex-ID: agm005972575 · Space group: Fmm2 (#42)

Basic Information

Formula
DyEr3C8
Alex-ID
agm005972575
Elements
3
Sites
12
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
176.09
ų
Cell a
6.0290
Å
Cell b
6.3088
Å
Cell c
6.0286
Å
α angle
65.15
°
β angle
83.08
°
γ angle
114.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr3C8
Dy
1.00 · 8.3%
Er
3.00 · 25.0%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3932
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-90.6108
eV
Raw total energy
-90.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1552
eV
DOS at Fermi level
4.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

Dy3C4 Er4C7 C

Computed at

2023-09-11 21:58:52

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: agm005972575).

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 agm005972575
data_agm005972575
_cell_length_a     6.02902
_cell_length_b     6.30883
_cell_length_c     6.02864
_cell_angle_alpha  65.15128
_cell_angle_beta   83.07995
_cell_angle_gamma  114.85084
_cell_volume       176.09185
_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 0.99528 1.00000 0.00478 1.00000
  Er1 Er 0.70573 0.49997 0.79432 1.00000
  Er2 Er 0.20576 0.50003 0.29429 1.00000
  Er3 Er 0.50754 0.00000 0.49249 1.00000
  C1 C 0.10096 0.00000 0.57381 1.00000
  C2 C 0.59015 0.67216 0.40987 1.00000
  C3 C 0.91799 0.32784 0.08202 1.00000
  C4 C 0.42622 1.00000 0.89907 1.00000
  C5 C 0.88486 1.00000 0.61128 1.00000
  C6 C 0.64700 0.51705 0.35297 1.00000
  C7 C 0.12995 0.48295 0.87002 1.00000
  C8 C 0.38874 1.00000 0.11521 1.00000
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