Navigation

HEAS Data Platform · Materials Science Database

TbSm(DyTm)2

Alexandria ALEX

Alex-ID: agm004742002 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
TbSm(DyTm)2
Alex-ID
agm004742002
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
383.50
ų
Cell a
3.5043
Å
Cell b
6.0587
Å
Cell c
18.0624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm(DyTm)2
Tb
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
4.00 · 33.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-53.6579
eV
Raw total energy
-53.6579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.7357
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_357_spg58

Decomposition

Tb2SmTm6 Tb(SmDy3)2

Computed at

2022-07-12 04:16:41.697769

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: agm004742002).

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 agm004742002
data_agm004742002
_cell_length_a     3.50434
_cell_length_b     6.05874
_cell_length_c     18.06242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.49959
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.83313 0.15771 1.00000
  Dy2 Dy 0.00000 0.33313 0.34229 1.00000
  Dy3 Dy 0.50000 0.16687 0.84229 1.00000
  Dy4 Dy 0.00000 0.66687 0.65771 1.00000
  Tm1 Tm 0.50000 0.83314 0.34230 1.00000
  Tm2 Tm 0.50000 0.16686 0.65770 1.00000
  Tm3 Tm 0.00000 0.66686 0.84230 1.00000
  Tm4 Tm 0.00000 0.33314 0.15770 1.00000
Get direct link