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Tb2TmTh3

Alexandria ALEX

Alex-ID: agm017147780 · Space group: P2/m (#10)

Basic Information

Formula
Tb2TmTh3
Alex-ID
agm017147780
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
382.46
ų
Cell a
7.1232
Å
Cell b
5.0228
Å
Cell c
10.6895
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmTh3
Tb
4.00 · 33.3%
Tm
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0455
eV/atom
Corrected total energy
-71.4605
eV
Raw total energy
-71.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.7812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

TbTmTh2 Tb2Th3 Tb2Th

Computed at

2025-04-14 09:29:37

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: agm017147780).

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 agm017147780
data_agm017147780
_cell_length_a     7.12322
_cell_length_b     5.02285
_cell_length_c     10.68949
_cell_angle_alpha  90.00000
_cell_angle_beta   89.86372
_cell_angle_gamma  90.00000
_cell_volume       382.45667
_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 0.49791 0.00000 0.16680 1.00000
  Tb2 Tb 0.24534 0.50000 0.66716 1.00000
  Tb3 Tb 0.75466 0.50000 0.33284 1.00000
  Tb4 Tb 0.50209 0.00000 0.83320 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.24658 0.50000 0.33296 1.00000
  Th2 Th 0.75342 0.50000 0.66704 1.00000
  Th3 Th 0.75069 0.50000 0.00047 1.00000
  Th4 Th 0.99557 0.00000 0.83589 1.00000
  Th5 Th 0.24931 0.50000 0.99953 1.00000
  Th6 Th 0.00443 0.00000 0.16411 1.00000
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