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Tm2(H3I)3

Alexandria ALEX

Alex-ID: agm006200972 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm2(H3I)3
Alex-ID
agm006200972
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
203.02
ų
Cell a
5.7250
Å
Cell b
5.7332
Å
Cell c
7.1400
Å
α angle
90.13
°
β angle
90.03
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(H3I)3
Tm
2.00 · 14.3%
I
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.6950
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-41.6123
eV
Raw total energy
-41.6123
eV

Electronic Structure

Indirect band gap
1.1773
eV
Direct band gap
1.3040
eV
DOS at Fermi level
-0.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

H9I TmH2I3 TmH3

Computed at

2024-02-06 19:44:32

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: agm006200972).

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 agm006200972
data_agm006200972
_cell_length_a     5.72496
_cell_length_b     5.73315
_cell_length_c     7.14002
_cell_angle_alpha  90.12881
_cell_angle_beta   90.02544
_cell_angle_gamma  119.96781
_cell_volume       203.01803
_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 0.33264 0.66557 0.80825 1.00000
  Tm2 Tm 0.66736 0.33443 0.19175 1.00000
  I1 I 0.33316 0.66640 0.37397 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.66684 0.33360 0.62603 1.00000
  H1 H 0.88351 0.76686 0.21467 1.00000
  H2 H 0.88333 0.11766 0.21486 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.11667 0.88234 0.78514 1.00000
  H5 H 0.76543 0.88231 0.78510 1.00000
  H6 H 0.23457 0.11769 0.21490 1.00000
  H7 H 0.11649 0.23314 0.78533 1.00000
  H8 H 1.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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