Navigation

HEAS Data Platform · Materials Science Database

TbDy2Tm5Th

Alexandria ALEX

Alex-ID: agm005167306 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbDy2Tm5Th
Alex-ID
agm005167306
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
577.98
ų
Cell a
5.6346
Å
Cell b
11.0038
Å
Cell c
9.6433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Tm5Th
Tb
2.00 · 11.1%
Dy
4.00 · 22.2%
Tm
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1689
eV/atom
Corrected total energy
-84.1993
eV
Raw total energy
-84.1992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
25.8536
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

TbDy5 Tb5Dy DyTm5 Tm2Th

Computed at

2023-01-19 13:51:11.405160

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: agm005167306).

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 agm005167306
data_agm005167306
_cell_length_a     5.63460
_cell_length_b     11.00385
_cell_length_c     9.64329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83454
_cell_volume       577.97748
_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 0.80812 0.61624 0.51805 1.00000
  Tb2 Tb 0.19188 0.38376 0.01805 1.00000
  Dy1 Dy 0.88567 0.77134 0.82789 1.00000
  Dy2 Dy 0.13080 0.26159 0.71051 1.00000
  Dy3 Dy 0.11433 0.22866 0.32789 1.00000
  Dy4 Dy 0.86920 0.73841 0.21051 1.00000
  Tm1 Tm 0.39724 0.79449 0.03990 1.00000
  Tm2 Tm 0.73010 0.46020 0.82774 1.00000
  Tm3 Tm 0.46966 0.93933 0.74030 1.00000
  Tm4 Tm 0.30595 0.61190 0.71781 1.00000
  Tm5 Tm 0.98552 0.97104 0.51909 1.00000
  Tm6 Tm 0.60276 0.20551 0.53990 1.00000
  Tm7 Tm 0.26990 0.53980 0.32774 1.00000
  Tm8 Tm 0.53034 0.06067 0.24030 1.00000
  Tm9 Tm 0.69405 0.38810 0.21781 1.00000
  Tm10 Tm 0.01448 0.02896 0.01909 1.00000
  Th1 Th 0.59466 0.18932 0.92267 1.00000
  Th2 Th 0.40534 0.81068 0.42267 1.00000
Get direct link