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Tm3H9I2

Alexandria ALEX

Alex-ID: agm006200975 · Space group: P1 (#1)

Basic Information

Formula
Tm3H9I2
Alex-ID
agm006200975
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.84
ų
Cell a
3.6787
Å
Cell b
15.7515
Å
Cell c
9.9609
Å
α angle
157.72
°
β angle
100.37
°
γ angle
83.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3H9I2
I
2.00 · 14.3%
Tm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.6748
eV/atom
Corrected total energy
-55.1199
eV
Raw total energy
-55.1199
eV

Electronic Structure

Indirect band gap
2.4878
eV
Direct band gap
2.7951
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_734_spg1

Decomposition

H9I TmH2I3 TmH3

Computed at

2024-02-02 01:57:22

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: agm006200975).

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 agm006200975
data_agm006200975
_cell_length_a     3.67869
_cell_length_b     15.75146
_cell_length_c     9.96093
_cell_angle_alpha  157.72129
_cell_angle_beta   100.37263
_cell_angle_gamma  83.62319
_cell_volume       212.84064
_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
  I1 I 0.63110 0.69823 0.82136 1.00000
  I2 I 0.37879 0.11531 0.72936 1.00000
  Tm1 Tm 0.40498 0.74879 0.40533 1.00000
  Tm2 Tm 0.08584 0.92539 0.95073 1.00000
  Tm3 Tm 0.79034 0.24174 0.67488 1.00000
  H1 H 0.98240 0.95071 0.75903 1.00000
  H2 H 0.03442 0.31254 0.46058 1.00000
  H3 H 0.66015 0.13641 0.30662 1.00000
  H4 H 0.93339 0.60475 0.32294 1.00000
  H5 H 0.52353 0.84976 0.74845 1.00000
  H6 H 0.20100 0.30408 0.41309 1.00000
  H7 H 0.22008 0.11604 0.40850 1.00000
  H8 H 0.81831 0.57932 0.06022 1.00000
  H9 H 0.33567 0.41693 0.93892 1.00000
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