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Th8Cu4Ag

Alexandria ALEX

Alex-ID: agm097878293 · Space group: Amm2 (#38)

Basic Information

Formula
Th8Cu4Ag
Alex-ID
agm097878293
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
343.49
ų
Cell a
4.9224
Å
Cell b
9.6566
Å
Cell c
7.9357
Å
α angle
65.59
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Cu4Ag
Th
8.00 · 61.5%
Cu
4.00 · 30.8%
Ag
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
0.0900
eV/atom
Corrected total energy
-77.6999
eV
Raw total energy
-77.6999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1507_spg1

Decomposition

ThCu2 Th ThAg2

Computed at

2025-06-13 12:59:28

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: agm097878293).

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 agm097878293
data_agm097878293
_cell_length_a     4.92241
_cell_length_b     9.65661
_cell_length_c     7.93566
_cell_angle_alpha  65.58761
_cell_angle_beta   89.99941
_cell_angle_gamma  89.99140
_cell_volume       343.48725
_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 0.19246 0.14977 0.18358 1.00000
  Th2 Th 0.19275 0.58166 0.20894 1.00000
  Th3 Th 0.19256 0.79492 0.60127 1.00000
  Th4 Th 0.19246 0.14838 0.66734 1.00000
  Th5 Th 0.69271 0.78544 0.32315 1.00000
  Th6 Th 0.69272 0.34596 0.32931 1.00000
  Th7 Th 0.69139 0.43708 0.78199 1.00000
  Th8 Th 0.69271 0.78624 0.89020 1.00000
  Cu1 Cu 0.19285 0.90919 0.04686 1.00000
  Cu2 Cu 0.19117 0.48094 0.93036 1.00000
  Cu3 Cu 0.19116 0.47945 0.58926 1.00000
  Cu4 Cu 0.69261 0.01742 0.49001 1.00000
  Ag1 Ag 0.69245 0.08355 0.95773 1.00000
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