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TmCu2AgH8

Alexandria ALEX

Alex-ID: agm007572901 · Space group: C2/m (#12)

Basic Information

Formula
TmCu2AgH8
Alex-ID
agm007572901
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.78
ų
Cell a
4.0055
Å
Cell b
4.0055
Å
Cell c
7.3911
Å
α angle
73.61
°
β angle
73.61
°
γ angle
81.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu2AgH8
Tm
1.00 · 8.3%
Cu
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-41.8686
eV
Raw total energy
-41.8686
eV

Electronic Structure

Indirect band gap
0.6971
eV
Direct band gap
1.0557
eV
DOS at Fermi level
-0.0272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_446_spg2

Decomposition

CuH4 TmH3 Ag Cu

Computed at

2024-08-07 23:46:30.984901

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: agm007572901).

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 agm007572901
data_agm007572901
_cell_length_a     4.00550
_cell_length_b     4.00550
_cell_length_c     7.39108
_cell_angle_alpha  73.60890
_cell_angle_beta   73.60890
_cell_angle_gamma  81.09953
_cell_volume       108.77588
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.37377 0.37377 0.17114 1.00000
  Cu2 Cu 0.62623 0.62623 0.82886 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95157 0.95157 0.55306 1.00000
  H2 H 0.67457 0.67457 0.04112 1.00000
  H3 H 0.04843 0.04843 0.44694 1.00000
  H4 H 0.32543 0.32543 0.95888 1.00000
  H5 H 0.08346 0.56783 0.32886 1.00000
  H6 H 0.91654 0.43217 0.67114 1.00000
  H7 H 0.56783 0.08346 0.32886 1.00000
  H8 H 0.43217 0.91654 0.67114 1.00000
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