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Th2Ag4H

Alexandria ALEX

Alex-ID: agm096435155 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Th2Ag4H
Alex-ID
agm096435155
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
153.51
ų
Cell a
3.9392
Å
Cell b
4.7370
Å
Cell c
8.2270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ag4H
Th
2.00 · 28.6%
Ag
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-29.7740
eV
Raw total energy
-29.7740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Th14Ag51 ThAg2 ThH2

Computed at

2025-04-10 19:47:35

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: agm096435155).

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 agm096435155
data_agm096435155
_cell_length_a     3.93916
_cell_length_b     4.73696
_cell_length_c     8.22698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.51228
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.33040 1.00000
  Ag2 Ag 0.00000 0.50000 0.83616 1.00000
  Ag3 Ag 0.00000 0.50000 0.16384 1.00000
  Ag4 Ag 0.00000 0.00000 0.66960 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
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