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Tb3Dy2Tm5

Alexandria ALEX

Alex-ID: agm005603388 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb3Dy2Tm5
Alex-ID
agm005603388
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.10
ų
Cell a
9.3670
Å
Cell b
9.3653
Å
Cell c
10.9650
Å
α angle
125.62
°
β angle
125.63
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Tm5
Tb
6.00 · 30.0%
Dy
4.00 · 20.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
0.2028
eV/atom
Corrected total energy
-86.8683
eV
Raw total energy
-86.8683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
35.3639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2023-06-25 13:18:25.657944

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: agm005603388).

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 agm005603388
data_agm005603388
_cell_length_a     9.36701
_cell_length_b     9.36531
_cell_length_c     10.96502
_cell_angle_alpha  125.62422
_cell_angle_beta   125.62772
_cell_angle_gamma  68.66302
_cell_volume       635.09551
_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 0.23137 0.98137 0.96275 1.00000
  Tb2 Tb 0.76863 0.01863 0.03725 1.00000
  Tb3 Tb 0.72795 0.48011 0.25590 1.00000
  Tb4 Tb 0.27205 0.51989 0.74410 1.00000
  Tb5 Tb 0.02795 0.77579 0.25590 1.00000
  Tb6 Tb 0.97205 0.22421 0.74410 1.00000
  Dy1 Dy 0.76915 0.02145 0.74232 1.00000
  Dy2 Dy 0.23085 0.97855 0.25768 1.00000
  Dy3 Dy 0.47317 0.72087 0.74232 1.00000
  Dy4 Dy 0.52683 0.27913 0.25768 1.00000
  Tm1 Tm 0.26995 0.51995 0.03989 1.00000
  Tm2 Tm 0.73005 0.48005 0.96011 1.00000
  Tm3 Tm 0.02722 0.77722 0.55444 1.00000
  Tm4 Tm 0.52645 0.27645 0.55289 1.00000
  Tm5 Tm 0.97278 0.22278 0.44556 1.00000
  Tm6 Tm 0.47355 0.72355 0.44711 1.00000
  Tm7 Tm 0.86635 0.61501 0.72915 1.00000
  Tm8 Tm 0.13365 0.38499 0.27085 1.00000
  Tm9 Tm 0.36280 0.11414 0.72915 1.00000
  Tm10 Tm 0.63720 0.88586 0.27085 1.00000
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