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Tb3(TmTh4)2

Alexandria ALEX

Alex-ID: agm010225824 · Space group: P-1 (#2)

Basic Information

Formula
Tb3(TmTh4)2
Alex-ID
agm010225824
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
414.47
ų
Cell a
6.1523
Å
Cell b
7.9392
Å
Cell c
9.4457
Å
α angle
75.48
°
β angle
71.00
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TmTh4)2
Tb
3.00 · 23.1%
Tm
2.00 · 15.4%
Th
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-81.6115
eV
Raw total energy
-81.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_229_spg2

Decomposition

TbTmTh2 Tb2Th3 Th

Computed at

2024-07-13 23:35:09.455885

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: agm010225824).

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 agm010225824
data_agm010225824
_cell_length_a     6.15230
_cell_length_b     7.93922
_cell_length_c     9.44568
_cell_angle_alpha  75.48117
_cell_angle_beta   70.99558
_cell_angle_gamma  75.10947
_cell_volume       414.47002
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.34555 0.92271 0.69153 1.00000
  Tb3 Tb 0.65445 0.07729 0.30847 1.00000
  Tm1 Tm 0.42301 0.46301 0.84661 1.00000
  Tm2 Tm 0.57699 0.53699 0.15339 1.00000
  Th1 Th 0.27411 0.38508 0.53732 1.00000
  Th2 Th 0.72589 0.61492 0.46268 1.00000
  Th3 Th 0.96425 0.23399 0.91943 1.00000
  Th4 Th 0.03575 0.76601 0.08057 1.00000
  Th5 Th 0.19089 0.84357 0.38493 1.00000
  Th6 Th 0.89162 0.68963 0.76632 1.00000
  Th7 Th 0.10838 0.31037 0.23368 1.00000
  Th8 Th 0.80911 0.15643 0.61507 1.00000
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