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DyEr2Tc

Alexandria ALEX

Alex-ID: agm069710992 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
DyEr2Tc
Alex-ID
agm069710992
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
834.33
ų
Cell a
6.2097
Å
Cell b
9.0918
Å
Cell c
14.7781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2Tc
Dy
8.00 · 25.0%
Er
16.00 · 50.0%
Tc
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-196.9025
eV
Raw total energy
-196.9025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
22.1009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_547_spg62

Decomposition

DyEr2Tc

Computed at

2024-12-24 00:16:51

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: agm069710992).

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 agm069710992
data_agm069710992
_cell_length_a     6.20970
_cell_length_b     9.09177
_cell_length_c     14.77808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       834.32862
_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 0.97088 0.25000 0.85400 1.00000
  Dy2 Dy 0.47088 0.75000 0.64600 1.00000
  Dy3 Dy 0.02912 0.75000 0.14600 1.00000
  Dy4 Dy 0.52912 0.25000 0.35400 1.00000
  Dy5 Dy 0.72528 0.25000 0.60741 1.00000
  Dy6 Dy 0.22528 0.75000 0.89259 1.00000
  Dy7 Dy 0.27472 0.75000 0.39259 1.00000
  Dy8 Dy 0.77472 0.25000 0.10741 1.00000
  Er1 Er 0.44165 0.43503 0.78796 1.00000
  Er2 Er 0.94165 0.56497 0.71204 1.00000
  Er3 Er 0.55835 0.93503 0.21204 1.00000
  Er4 Er 0.05835 0.06497 0.28796 1.00000
  Er5 Er 0.55835 0.56497 0.21204 1.00000
  Er6 Er 0.05835 0.43503 0.28796 1.00000
  Er7 Er 0.44165 0.06497 0.78796 1.00000
  Er8 Er 0.94165 0.93503 0.71204 1.00000
  Er9 Er 0.74029 0.93647 0.96437 1.00000
  Er10 Er 0.24029 0.06353 0.53563 1.00000
  Er11 Er 0.25971 0.43647 0.03563 1.00000
  Er12 Er 0.75971 0.56353 0.46437 1.00000
  Er13 Er 0.25971 0.06353 0.03563 1.00000
  Er14 Er 0.75971 0.93647 0.46437 1.00000
  Er15 Er 0.74029 0.56353 0.96437 1.00000
  Er16 Er 0.24029 0.43647 0.53563 1.00000
  Tc1 Tc 0.14768 0.25000 0.68362 1.00000
  Tc2 Tc 0.64768 0.75000 0.81638 1.00000
  Tc3 Tc 0.85232 0.75000 0.31638 1.00000
  Tc4 Tc 0.35232 0.25000 0.18362 1.00000
  Tc5 Tc 0.57053 0.25000 0.93866 1.00000
  Tc6 Tc 0.07053 0.75000 0.56134 1.00000
  Tc7 Tc 0.42947 0.75000 0.06134 1.00000
  Tc8 Tc 0.92947 0.25000 0.43866 1.00000
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