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TbTmTh4

Alexandria ALEX

Alex-ID: agm005776478 · Space group: Pmmm (#47)

Basic Information

Formula
TbTmTh4
Alex-ID
agm005776478
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
391.95
ų
Cell a
5.7018
Å
Cell b
6.9713
Å
Cell c
9.8608
Å
α angle
89.98
°
β angle
90.00
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmTh4
Tb
2.00 · 16.7%
Tm
2.00 · 16.7%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
0.0908
eV/atom
Corrected total energy
-76.4974
eV
Raw total energy
-76.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.6959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1174_spg10

Decomposition

TbTmTh2 Th

Computed at

2023-07-31 12:07:40.409855

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: agm005776478).

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 agm005776478
data_agm005776478
_cell_length_a     5.70178
_cell_length_b     6.97126
_cell_length_c     9.86083
_cell_angle_alpha  89.97512
_cell_angle_beta   90.00072
_cell_angle_gamma  89.94171
_cell_volume       391.95341
_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 0.49994 0.74997 0.50000 1.00000
  Tb2 Tb 0.50006 0.25003 0.50000 1.00000
  Tm1 Tm 0.99996 0.75000 1.00000 1.00000
  Tm2 Tm 0.00004 0.25000 0.00000 1.00000
  Th1 Th 0.99990 0.50007 0.66814 1.00000
  Th2 Th 0.50008 0.49985 0.83455 1.00000
  Th3 Th 0.00004 0.99991 0.33185 1.00000
  Th4 Th 0.49992 0.50015 0.16545 1.00000
  Th5 Th 0.49994 0.00016 0.16549 1.00000
  Th6 Th 0.99996 0.00009 0.66815 1.00000
  Th7 Th 0.50006 0.99984 0.83451 1.00000
  Th8 Th 0.00010 0.49993 0.33186 1.00000
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