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Tb(DyCd)2

Alexandria ALEX

Alex-ID: agm003396643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb(DyCd)2
Alex-ID
agm003396643
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
277.11
ų
Cell a
5.4032
Å
Cell b
6.4128
Å
Cell c
8.4416
Å
α angle
90.00
°
β angle
108.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(DyCd)2
Tb
2.00 · 20.0%
Dy
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-33.1002
eV
Raw total energy
-33.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
11.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1399_spg36

Decomposition

TbDy2Cd3 Dy3Cd2 TbDyCd

Computed at

2022-02-10 01:16:18.485783

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: agm003396643).

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 agm003396643
data_agm003396643
_cell_length_a     5.40316
_cell_length_b     6.41282
_cell_length_c     8.44163
_cell_angle_alpha  90.00000
_cell_angle_beta   108.66476
_cell_angle_gamma  90.00000
_cell_volume       277.11481
_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 0.58508 0.90899 0.17016 1.00000
  Tb2 Tb 0.41492 0.40899 0.82984 1.00000
  Dy1 Dy 0.03224 0.23745 0.06447 1.00000
  Dy2 Dy 0.19445 0.65227 0.38890 1.00000
  Dy3 Dy 0.80555 0.15227 0.61110 1.00000
  Dy4 Dy 0.96776 0.73745 0.93553 1.00000
  Cd1 Cd 0.61742 0.41428 0.23485 1.00000
  Cd2 Cd 0.21725 0.15259 0.43450 1.00000
  Cd3 Cd 0.78275 0.65259 0.56550 1.00000
  Cd4 Cd 0.38258 0.91428 0.76515 1.00000
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