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Tm4Te3H2

Alexandria ALEX

Alex-ID: agm003340901 · Space group: C2/c (#15)

Basic Information

Formula
Tm4Te3H2
Alex-ID
agm003340901
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
424.10
ų
Cell a
7.4671
Å
Cell b
7.5938
Å
Cell c
7.5938
Å
α angle
83.97
°
β angle
84.10
°
γ angle
84.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Te3H2
Tm
8.00 · 44.4%
Te
6.00 · 33.3%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.9656
eV/atom
Corrected total energy
-84.9623
eV
Raw total energy
-84.9622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
7.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_249_spg15

Decomposition

TmTe TmH2

Computed at

2022-02-02 00:39:22.788473

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: agm003340901).

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 agm003340901
data_agm003340901
_cell_length_a     7.46711
_cell_length_b     7.59379
_cell_length_c     7.59379
_cell_angle_alpha  83.96546
_cell_angle_beta   84.10430
_cell_angle_gamma  84.10430
_cell_volume       424.10157
_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 0.53370 0.92028 0.28672 1.00000
  Tm2 Tm 0.96630 0.71328 0.07972 1.00000
  Tm3 Tm 0.46630 0.07972 0.71328 1.00000
  Tm4 Tm 0.03370 0.28672 0.92028 1.00000
  Tm5 Tm 0.14586 0.27004 0.44367 1.00000
  Tm6 Tm 0.35414 0.55633 0.72996 1.00000
  Tm7 Tm 0.85414 0.72996 0.55633 1.00000
  Tm8 Tm 0.64586 0.44367 0.27004 1.00000
  Te1 Te 0.89627 0.06907 0.25444 1.00000
  Te2 Te 0.60373 0.74556 0.93093 1.00000
  Te3 Te 0.10373 0.93093 0.74556 1.00000
  Te4 Te 0.39627 0.25444 0.06907 1.00000
  Te5 Te 0.25000 0.64736 0.35264 1.00000
  Te6 Te 0.75000 0.35264 0.64736 1.00000
  H1 H 0.36552 0.07600 0.46427 1.00000
  H2 H 0.13448 0.53573 0.92400 1.00000
  H3 H 0.63448 0.92400 0.53573 1.00000
  H4 H 0.86552 0.46427 0.07600 1.00000
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