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TbDy2YTm4

Alexandria ALEX

Alex-ID: agm017702580 · Space group: P1 (#1)

Basic Information

Formula
TbDy2YTm4
Alex-ID
agm017702580
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
500.80
ų
Cell a
6.6428
Å
Cell b
7.1975
Å
Cell c
11.0334
Å
α angle
80.61
°
β angle
85.85
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2YTm4
Tb
2.00 · 12.5%
Dy
4.00 · 25.0%
Y
2.00 · 12.5%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-76.3475
eV
Raw total energy
-76.3475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
26.7314
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_379_spg1

Decomposition

TbDy5 DyTm5 Y5Tm Tb5Dy

Computed at

2024-12-04 18:09:05

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: agm017702580).

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 agm017702580
data_agm017702580
_cell_length_a     6.64285
_cell_length_b     7.19751
_cell_length_c     11.03338
_cell_angle_alpha  80.60898
_cell_angle_beta   85.84904
_cell_angle_gamma  74.29293
_cell_volume       500.80159
_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
  Tb1 Tb 0.97959 0.56241 0.02238 1.00000
  Tb2 Tb 0.98163 0.06119 0.02139 1.00000
  Dy1 Dy 0.02028 0.93786 0.47845 1.00000
  Dy2 Dy 0.52007 0.93806 0.97790 1.00000
  Dy3 Dy 0.48162 0.06130 0.52118 1.00000
  Dy4 Dy 0.47970 0.56248 0.52214 1.00000
  Y1 Y 0.51961 0.43802 0.97826 1.00000
  Y2 Y 0.01986 0.43780 0.47881 1.00000
  Tm1 Tm 0.77093 0.18699 0.72959 1.00000
  Tm2 Tm 0.77142 0.68758 0.72974 1.00000
  Tm3 Tm 0.27164 0.18670 0.23018 1.00000
  Tm4 Tm 0.27218 0.68726 0.23034 1.00000
  Tm5 Tm 0.72771 0.31241 0.27082 1.00000
  Tm6 Tm 0.22762 0.31259 0.77019 1.00000
  Tm7 Tm 0.72809 0.81361 0.26965 1.00000
  Tm8 Tm 0.22805 0.81373 0.76898 1.00000
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