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DyY6Tm2Sc

Alexandria ALEX

Alex-ID: agm004977342 · Space group: C2/c (#15)

Basic Information

Formula
DyY6Tm2Sc
Alex-ID
agm004977342
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
626.12
ų
Cell a
9.4280
Å
Cell b
8.6685
Å
Cell c
8.6685
Å
α angle
116.91
°
β angle
94.00
°
γ angle
94.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY6Tm2Sc
Dy
2.00 · 10.0%
Y
12.00 · 60.0%
Tm
4.00 · 20.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
0.1273
eV/atom
Corrected total energy
-114.7667
eV
Raw total energy
-114.7667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
30.3085
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Dy5Tm Y5Tm Sc DyTm5

Computed at

2022-08-02 13:03:44.074065

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: agm004977342).

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 agm004977342
data_agm004977342
_cell_length_a     9.42797
_cell_length_b     8.66847
_cell_length_c     8.66847
_cell_angle_alpha  116.90602
_cell_angle_beta   93.99551
_cell_angle_gamma  93.99551
_cell_volume       626.12366
_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 0.25000 0.97623 0.02377 1.00000
  Dy2 Dy 0.75000 0.02377 0.97623 1.00000
  Y1 Y 0.05489 0.12298 0.75563 1.00000
  Y2 Y 0.44511 0.24437 0.87702 1.00000
  Y3 Y 0.94511 0.87702 0.24437 1.00000
  Y4 Y 0.55489 0.75563 0.12298 1.00000
  Y5 Y 0.31209 0.99661 0.43732 1.00000
  Y6 Y 0.18791 0.56268 0.00339 1.00000
  Y7 Y 0.68791 0.00339 0.56268 1.00000
  Y8 Y 0.81209 0.43732 0.99661 1.00000
  Y9 Y 0.11438 0.70560 0.49249 1.00000
  Y10 Y 0.38562 0.50751 0.29440 1.00000
  Y11 Y 0.88562 0.29440 0.50751 1.00000
  Y12 Y 0.61438 0.49249 0.70560 1.00000
  Tm1 Tm 0.45058 0.79957 0.69835 1.00000
  Tm2 Tm 0.04942 0.30165 0.20043 1.00000
  Tm3 Tm 0.54942 0.20043 0.30165 1.00000
  Tm4 Tm 0.95058 0.69835 0.79957 1.00000
  Sc1 Sc 0.25000 0.41322 0.58678 1.00000
  Sc2 Sc 0.75000 0.58678 0.41322 1.00000
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