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Tm2(ThH3)3

Alexandria ALEX

Alex-ID: agm006207668 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm2(ThH3)3
Alex-ID
agm006207668
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
188.13
ų
Cell a
5.0954
Å
Cell b
5.0953
Å
Cell c
8.3669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(ThH3)3
Tm
2.00 · 14.3%
Th
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4017
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-63.8880
eV
Raw total energy
-63.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

TmTh3H8 Th TmH2

Computed at

2024-02-07 11:31:18

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: agm006207668).

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 agm006207668
data_agm006207668
_cell_length_a     5.09537
_cell_length_b     5.09527
_cell_length_c     8.36694
_cell_angle_alpha  89.99747
_cell_angle_beta   90.00314
_cell_angle_gamma  119.99492
_cell_volume       188.13206
_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 0.33333 0.66667 0.80706 1.00000
  Tm2 Tm 0.66667 0.33334 0.19293 1.00000
  Th1 Th 0.33332 0.66669 0.37327 1.00000
  Th2 Th 1.00000 1.00000 0.00007 1.00000
  Th3 Th 0.66669 0.33334 0.62634 1.00000
  H1 H 0.81988 0.63981 0.39372 1.00000
  H2 H 0.81991 0.18010 0.39373 1.00000
  H3 H 0.49967 0.99933 0.00043 1.00000
  H4 H 0.18019 0.81984 0.60599 1.00000
  H5 H 0.63962 0.81980 0.60600 1.00000
  H6 H 0.36021 0.18013 0.39372 1.00000
  H7 H 0.18022 0.36039 0.60600 1.00000
  H8 H 0.00058 0.50028 0.00038 1.00000
  H9 H 0.49972 0.50027 0.00036 1.00000
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