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Tb6Dy3Cd

Alexandria ALEX

Alex-ID: agm003574752 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb6Dy3Cd
Alex-ID
agm003574752
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
616.76
ų
Cell a
6.2850
Å
Cell b
11.2274
Å
Cell c
11.2274
Å
α angle
128.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy3Cd
Tb
12.00 · 60.0%
Dy
6.00 · 30.0%
Cd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-84.0188
eV
Raw total energy
-84.0188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
23.1800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

TbDy5 TbDyCd Tb5Dy

Computed at

2022-03-28 11:44:18.180201

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: agm003574752).

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 agm003574752
data_agm003574752
_cell_length_a     6.28501
_cell_length_b     11.22742
_cell_length_c     11.22742
_cell_angle_alpha  128.87816
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.75799
_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 0.05374 0.74001 0.62723 1.00000
  Tb2 Tb 0.55374 0.62723 0.74001 1.00000
  Tb3 Tb 0.33757 0.46404 0.89739 1.00000
  Tb4 Tb 0.83757 0.89739 0.46404 1.00000
  Tb5 Tb 0.32035 0.98108 0.01892 1.00000
  Tb6 Tb 0.78517 0.28565 0.71435 1.00000
  Tb7 Tb 0.28517 0.71435 0.28565 1.00000
  Tb8 Tb 0.82035 0.01892 0.98108 1.00000
  Tb9 Tb 0.33757 0.10261 0.53596 1.00000
  Tb10 Tb 0.83757 0.53596 0.10261 1.00000
  Tb11 Tb 0.05374 0.37277 0.25999 1.00000
  Tb12 Tb 0.55374 0.25999 0.37277 1.00000
  Dy1 Dy 0.48416 0.95712 0.70408 1.00000
  Dy2 Dy 0.98416 0.70408 0.95712 1.00000
  Dy3 Dy 0.07901 0.41417 0.58583 1.00000
  Dy4 Dy 0.57901 0.58583 0.41417 1.00000
  Dy5 Dy 0.98416 0.04288 0.29592 1.00000
  Dy6 Dy 0.48416 0.29592 0.04288 1.00000
  Cd1 Cd 0.04990 0.15342 0.84658 1.00000
  Cd2 Cd 0.54990 0.84658 0.15342 1.00000
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