Navigation

HEAS Data Platform · Materials Science Database

Tm2(TeH)3

Alexandria ALEX

Alex-ID: agm006341963 · Space group: Cm (#8)

Basic Information

Formula
Tm2(TeH)3
Alex-ID
agm006341963
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.85
ų
Cell a
5.9706
Å
Cell b
5.9706
Å
Cell c
9.2039
Å
α angle
63.55
°
β angle
63.55
°
γ angle
36.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(TeH)3
Tm
2.00 · 25.0%
Te
3.00 · 37.5%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.6997
eV/atom
Corrected total energy
-33.6847
eV
Raw total energy
-33.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1652_spg12

Decomposition

TmTeH TeH2 Tm2Te3

Computed at

2024-02-24 10:16:53

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: agm006341963).

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 agm006341963
data_agm006341963
_cell_length_a     5.97060
_cell_length_b     5.97060
_cell_length_c     9.20393
_cell_angle_alpha  63.55487
_cell_angle_beta   63.55487
_cell_angle_gamma  36.11245
_cell_volume       170.84865
_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 0.40375 0.40375 0.43915 1.00000
  Tm2 Tm 0.59995 0.59995 0.66694 1.00000
  Te1 Te 0.11447 0.11447 0.16988 1.00000
  Te2 Te 0.84916 0.84916 0.73733 1.00000
  Te3 Te 0.96945 0.96945 0.99971 1.00000
  H1 H 0.79585 0.79585 0.44337 1.00000
  H2 H 0.57614 0.57614 0.45926 1.00000
  H3 H 0.19112 0.19112 0.58437 1.00000
Get direct link