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Tb3(DyTm)4

Alexandria ALEX

Alex-ID: agm009352867 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(DyTm)4
Alex-ID
agm009352867
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.03
ų
Cell a
6.0933
Å
Cell b
6.0933
Å
Cell c
16.5080
Å
α angle
89.98
°
β angle
89.98
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyTm)4
Tb
3.00 · 27.3%
Dy
4.00 · 36.4%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-49.9740
eV
Raw total energy
-49.9740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_202_spg2

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2024-05-10 17:32:53.083592

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: agm009352867).

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 agm009352867
data_agm009352867
_cell_length_a     6.09329
_cell_length_b     6.09329
_cell_length_c     16.50796
_cell_angle_alpha  89.97786
_cell_angle_beta   89.97786
_cell_angle_gamma  33.58298
_cell_volume       339.02748
_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 0.18202 0.18202 0.77260 1.00000
  Tb2 Tb 0.81798 0.81798 0.22740 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.45414 0.45414 0.68167 1.00000
  Dy2 Dy 0.36394 0.36394 0.04544 1.00000
  Dy3 Dy 0.63606 0.63606 0.95456 1.00000
  Dy4 Dy 0.54586 0.54586 0.31833 1.00000
  Tm1 Tm 0.72738 0.72738 0.59057 1.00000
  Tm2 Tm 0.27262 0.27262 0.40943 1.00000
  Tm3 Tm 0.09088 0.09088 0.13616 1.00000
  Tm4 Tm 0.90912 0.90912 0.86384 1.00000
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