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Tm3Te2H9

Alexandria ALEX

Alex-ID: agm006192986 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Te2H9
Alex-ID
agm006192986
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.25
ų
Cell a
7.9589
Å
Cell b
4.2285
Å
Cell c
5.6725
Å
α angle
90.00
°
β angle
77.40
°
γ angle
105.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Te2H9
Te
2.00 · 14.3%
Tm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3237
eV/atom
Formation energy
-0.3719
eV/atom
Corrected total energy
-54.0624
eV
Raw total energy
-54.0624
eV

Electronic Structure

Indirect band gap
0.7020
eV
Direct band gap
0.8907
eV
DOS at Fermi level
-0.0427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_328_spg1

Decomposition

TmTeH TmH3 H2

Computed at

2024-02-02 11:56:23

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: agm006192986).

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 agm006192986
data_agm006192986
_cell_length_a     7.95888
_cell_length_b     4.22848
_cell_length_c     5.67250
_cell_angle_alpha  90.00053
_cell_angle_beta   77.40387
_cell_angle_gamma  105.43529
_cell_volume       179.24558
_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
  Te1 Te 0.39260 0.69642 0.77977 1.00000
  Te2 Te 0.60740 0.30358 0.22023 1.00000
  Tm1 Tm 0.18922 0.59483 0.33427 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.81078 0.40517 0.66573 1.00000
  H1 H 0.94558 0.71567 0.34758 1.00000
  H2 H 0.94559 0.22990 0.34746 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.05441 0.77010 0.65254 1.00000
  H5 H 0.79547 0.89756 0.79122 1.00000
  H6 H 0.20453 0.10244 0.20878 1.00000
  H7 H 0.05442 0.28433 0.65242 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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