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PmTh4O10

Alexandria ALEX

Alex-ID: agm006010362 · Space group: R-3m (#166)

Basic Information

Formula
PmTh4O10
Alex-ID
agm006010362
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.71
ų
Cell a
3.9744
Å
Cell b
3.9744
Å
Cell c
16.3686
Å
α angle
83.03
°
β angle
83.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTh4O10
Pm
1.00 · 6.7%
Th
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-4.1089
eV/atom
Corrected total energy
-145.6557
eV
Raw total energy
-138.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5680
Total magnetisation
1.0727
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

ThO2 PmO2

Computed at

2023-08-08 10:13:33.143254

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: agm006010362).

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 agm006010362
data_agm006010362
_cell_length_a     3.97444
_cell_length_b     3.97444
_cell_length_c     16.36858
_cell_angle_alpha  83.02683
_cell_angle_beta   83.02683
_cell_angle_gamma  60.00000
_cell_volume       221.70869
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.39953 0.39953 0.80140 1.00000
  Th2 Th 0.79989 0.79989 0.60032 1.00000
  Th3 Th 0.20011 0.20011 0.39968 1.00000
  Th4 Th 0.60047 0.60047 0.19860 1.00000
  O1 O 0.94911 0.94911 0.15267 1.00000
  O2 O 0.14999 0.14999 0.55004 1.00000
  O3 O 0.54991 0.54991 0.35027 1.00000
  O4 O 0.35074 0.35074 0.94778 1.00000
  O5 O 0.75014 0.75014 0.74959 1.00000
  O6 O 0.64926 0.64926 0.05222 1.00000
  O7 O 0.85001 0.85001 0.44996 1.00000
  O8 O 0.24986 0.24986 0.25041 1.00000
  O9 O 0.05089 0.05089 0.84733 1.00000
  O10 O 0.45009 0.45009 0.64973 1.00000
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