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Tb(DyTm2)3

Alexandria ALEX

Alex-ID: agm003570542 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb(DyTm2)3
Alex-ID
agm003570542
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
621.61
ų
Cell a
6.1081
Å
Cell b
10.8208
Å
Cell c
10.8208
Å
α angle
119.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(DyTm2)3
Tb
2.00 · 10.0%
Dy
6.00 · 30.0%
Tm
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-87.5546
eV
Raw total energy
-87.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
28.6644
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2022-04-02 11:40:25.951600

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: agm003570542).

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 agm003570542
data_agm003570542
_cell_length_a     6.10814
_cell_length_b     10.82083
_cell_length_c     10.82083
_cell_angle_alpha  119.64083
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       621.61441
_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 0.15429 0.20862 0.79138 1.00000
  Tb2 Tb 0.65429 0.79138 0.20862 1.00000
  Dy1 Dy 0.45711 0.93663 0.71949 1.00000
  Dy2 Dy 0.95711 0.71949 0.93663 1.00000
  Dy3 Dy 0.06917 0.39129 0.60871 1.00000
  Dy4 Dy 0.56917 0.60871 0.39129 1.00000
  Dy5 Dy 0.95711 0.06337 0.28051 1.00000
  Dy6 Dy 0.45711 0.28051 0.06337 1.00000
  Tm1 Tm 0.03035 0.71190 0.61689 1.00000
  Tm2 Tm 0.53035 0.61689 0.71190 1.00000
  Tm3 Tm 0.36321 0.54136 0.96275 1.00000
  Tm4 Tm 0.86321 0.96275 0.54136 1.00000
  Tm5 Tm 0.41936 0.95190 0.04810 1.00000
  Tm6 Tm 0.64120 0.28497 0.71503 1.00000
  Tm7 Tm 0.14120 0.71503 0.28497 1.00000
  Tm8 Tm 0.91936 0.04810 0.95190 1.00000
  Tm9 Tm 0.36321 0.03725 0.45864 1.00000
  Tm10 Tm 0.86321 0.45864 0.03725 1.00000
  Tm11 Tm 0.03035 0.38311 0.28810 1.00000
  Tm12 Tm 0.53035 0.28810 0.38311 1.00000
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