Navigation

HEAS Data Platform · Materials Science Database

Tm2Ag2H5

Alexandria ALEX

Alex-ID: agm006459906 · Space group: P1 (#1)

Basic Information

Formula
Tm2Ag2H5
Alex-ID
agm006459906
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.29
ų
Cell a
6.2053
Å
Cell b
6.1316
Å
Cell c
8.2344
Å
α angle
120.71
°
β angle
122.21
°
γ angle
67.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ag2H5
Tm
4.00 · 22.2%
Ag
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-0.3937
eV/atom
Corrected total energy
-68.7747
eV
Raw total energy
-68.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1463
eV
DOS at Fermi level
2.3573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2274_spg1

Decomposition

TmH3 Ag TmH2

Computed at

2025-04-29 17:26:46

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: agm006459906).

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 agm006459906
data_agm006459906
_cell_length_a     6.20528
_cell_length_b     6.13158
_cell_length_c     8.23436
_cell_angle_alpha  120.70769
_cell_angle_beta   122.20926
_cell_angle_gamma  67.51621
_cell_volume       225.28611
_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 0.05824 0.90240 0.98704 1.00000
  Tm2 Tm 0.63620 0.45438 0.99077 1.00000
  Tm3 Tm 0.06537 0.38994 0.49170 1.00000
  Tm4 Tm 0.67764 0.97158 0.49817 1.00000
  Ag1 Ag 0.11132 0.72772 0.29301 1.00000
  Ag2 Ag 0.15452 0.32953 0.92606 1.00000
  Ag3 Ag 0.62542 0.06424 0.14759 1.00000
  Ag4 Ag 0.44572 0.88346 0.72625 1.00000
  H1 H 0.22766 0.53331 0.82774 1.00000
  H2 H 0.47292 0.84438 0.15115 1.00000
  H3 H 0.87052 0.16071 0.83211 1.00000
  H4 H 0.97546 0.28072 0.17577 1.00000
  H5 H 0.25391 0.00474 0.33632 1.00000
  H6 H 0.83733 0.71806 0.65336 1.00000
  H7 H 0.70835 0.57102 0.31253 1.00000
  H8 H 0.47976 0.34829 0.64680 1.00000
  H9 H 0.10182 0.76523 0.53953 1.00000
  H10 H 0.79783 0.22230 0.46409 1.00000
Get direct link