Navigation

HEAS Data Platform · Materials Science Database

Tb2Tm2Th2Cd

Alexandria ALEX

Alex-ID: agm017270109 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Tm2Th2Cd
Alex-ID
agm017270109
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.05
ų
Cell a
16.6086
Å
Cell b
16.6086
Å
Cell c
16.6086
Å
α angle
167.67
°
β angle
167.67
°
γ angle
17.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm2Th2Cd
Tb
2.00 · 28.6%
Tm
2.00 · 28.6%
Th
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.0828
eV/atom
Corrected total energy
-34.5553
eV
Raw total energy
-34.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
8.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

TbTmCd TbTmTh2

Computed at

2025-06-10 23:41:15

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: agm017270109).

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 agm017270109
data_agm017270109
_cell_length_a     16.60863
_cell_length_b     16.60863
_cell_length_c     16.60863
_cell_angle_alpha  167.66545
_cell_angle_beta   167.66545
_cell_angle_gamma  17.47771
_cell_volume       209.05188
_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 0.70936 0.70936 0.00000 1.00000
  Tb2 Tb 0.29064 0.29064 0.00000 1.00000
  Tm1 Tm 0.56166 0.56166 0.00000 1.00000
  Tm2 Tm 0.43834 0.43834 0.00000 1.00000
  Th1 Th 0.86550 0.86550 0.00000 1.00000
  Th2 Th 0.13450 0.13450 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link