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ThAlAg2

Alexandria ALEX

Alex-ID: agm003634026 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThAlAg2
Alex-ID
agm003634026
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
174.83
ų
Cell a
4.6973
Å
Cell b
3.5998
Å
Cell c
10.4949
Å
α angle
99.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlAg2
Th
2.00 · 25.0%
Al
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.1971
eV/atom
Corrected total energy
-35.3176
eV
Raw total energy
-35.3176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

Th(AlAg)2 Th14Ag51 ThAl2

Computed at

2022-04-29 02:34:48.348100

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: agm003634026).

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 agm003634026
data_agm003634026
_cell_length_a     4.69726
_cell_length_b     3.59983
_cell_length_c     10.49492
_cell_angle_alpha  99.87523
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.83282
_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 0.25000 0.89937 0.79874 1.00000
  Th2 Th 0.75000 0.10063 0.20126 1.00000
  Al1 Al 0.75000 0.33297 0.66594 1.00000
  Al2 Al 0.25000 0.66703 0.33406 1.00000
  Ag1 Ag 0.25000 0.26313 0.52626 1.00000
  Ag2 Ag 0.75000 0.73687 0.47374 1.00000
  Ag3 Ag 0.75000 0.46332 0.92665 1.00000
  Ag4 Ag 0.25000 0.53668 0.07335 1.00000
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