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Tb2DyTm5

Alexandria ALEX

Alex-ID: agm017613201 · Space group: P1 (#1)

Basic Information

Formula
Tb2DyTm5
Alex-ID
agm017613201
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
494.55
ų
Cell a
6.6151
Å
Cell b
7.1669
Å
Cell c
10.9885
Å
α angle
80.60
°
β angle
85.84
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyTm5
Tb
4.00 · 25.0%
Dy
2.00 · 12.5%
Tm
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-72.4261
eV
Raw total energy
-72.4261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
26.1616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2586_spg1

Decomposition

DyTm5 Tb5Dy TbTm5

Computed at

2025-02-03 08:07:46

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: agm017613201).

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 agm017613201
data_agm017613201
_cell_length_a     6.61510
_cell_length_b     7.16693
_cell_length_c     10.98847
_cell_angle_alpha  80.60462
_cell_angle_beta   85.84060
_cell_angle_gamma  74.28987
_cell_volume       494.55427
_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 0.01993 0.93810 0.47763 1.00000
  Tb2 Tb 0.52106 0.93733 0.97938 1.00000
  Tb3 Tb 0.48001 0.06220 0.52167 1.00000
  Tb4 Tb 0.48013 0.56197 0.52186 1.00000
  Dy1 Dy 0.52105 0.43737 0.97944 1.00000
  Dy2 Dy 0.01988 0.43812 0.47767 1.00000
  Tm1 Tm 0.98038 0.56194 0.02126 1.00000
  Tm2 Tm 0.98017 0.06224 0.02110 1.00000
  Tm3 Tm 0.77257 0.18681 0.73078 1.00000
  Tm4 Tm 0.77280 0.68650 0.73088 1.00000
  Tm5 Tm 0.26957 0.18795 0.22849 1.00000
  Tm6 Tm 0.26983 0.68767 0.22859 1.00000
  Tm7 Tm 0.72784 0.31339 0.26900 1.00000
  Tm8 Tm 0.22821 0.31272 0.77163 1.00000
  Tm9 Tm 0.72811 0.81318 0.26900 1.00000
  Tm10 Tm 0.22845 0.81250 0.77164 1.00000
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