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TmTh4O10

Alexandria ALEX

Alex-ID: agm006010286 · Space group: R-3m (#166)

Basic Information

Formula
TmTh4O10
Alex-ID
agm006010286
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.03
ų
Cell a
3.9511
Å
Cell b
3.9511
Å
Cell c
16.1409
Å
α angle
82.97
°
β angle
82.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh4O10
Tm
1.00 · 6.7%
Th
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-4.1281
eV/atom
Corrected total energy
-145.6644
eV
Raw total energy
-138.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3456
Total magnetisation
1.0954
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

ThO2 TmO2

Computed at

2023-08-08 11:27:09.323386

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: agm006010286).

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 agm006010286
data_agm006010286
_cell_length_a     3.95112
_cell_length_b     3.95112
_cell_length_c     16.14093
_cell_angle_alpha  82.96970
_cell_angle_beta   82.96970
_cell_angle_gamma  60.00000
_cell_volume       216.03188
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.39783 0.39783 0.80652 1.00000
  Th2 Th 0.79931 0.79931 0.60206 1.00000
  Th3 Th 0.20069 0.20069 0.39794 1.00000
  Th4 Th 0.60217 0.60217 0.19348 1.00000
  O1 O 0.95213 0.95213 0.14361 1.00000
  O2 O 0.14972 0.14972 0.55085 1.00000
  O3 O 0.55110 0.55110 0.34672 1.00000
  O4 O 0.34757 0.34757 0.95730 1.00000
  O5 O 0.74838 0.74838 0.75486 1.00000
  O6 O 0.65243 0.65243 0.04270 1.00000
  O7 O 0.85028 0.85028 0.44915 1.00000
  O8 O 0.25162 0.25162 0.24514 1.00000
  O9 O 0.04787 0.04787 0.85639 1.00000
  O10 O 0.44890 0.44890 0.65328 1.00000
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