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TmCu2AgH8

Alexandria ALEX

Alex-ID: agm007408314 · Space group: P-1 (#2)

Basic Information

Formula
TmCu2AgH8
Alex-ID
agm007408314
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.01
ų
Cell a
3.6974
Å
Cell b
4.9207
Å
Cell c
6.3390
Å
α angle
109.22
°
β angle
98.58
°
γ angle
99.07
°

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
0.2002
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-42.1671
eV
Raw total energy
-42.1671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1692
eV
DOS at Fermi level
0.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

CuH4 TmH3 Ag Cu

Computed at

2024-08-08 00:22:29.976260

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: agm007408314).

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 agm007408314
data_agm007408314
_cell_length_a     3.69738
_cell_length_b     4.92066
_cell_length_c     6.33896
_cell_angle_alpha  109.22007
_cell_angle_beta   98.58248
_cell_angle_gamma  99.07278
_cell_volume       105.00566
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.21352 0.49263 0.85541 1.00000
  Cu2 Cu 0.78648 0.50737 0.14459 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23605 0.80603 0.77728 1.00000
  H2 H 0.32972 0.60336 0.14835 1.00000
  H3 H 0.76395 0.19397 0.22272 1.00000
  H4 H 0.45330 0.51435 0.55403 1.00000
  H5 H 0.54670 0.48565 0.44597 1.00000
  H6 H 0.06889 0.23295 0.60137 1.00000
  H7 H 0.93111 0.76705 0.39863 1.00000
  H8 H 0.67028 0.39664 0.85165 1.00000
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