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Th3Fe5Ag

Alexandria ALEX

Alex-ID: agm072634342 · Space group: P1 (#1)

Basic Information

Formula
Th3Fe5Ag
Alex-ID
agm072634342
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.11
ų
Cell a
5.5195
Å
Cell b
5.4732
Å
Cell c
6.1006
Å
α angle
98.05
°
β angle
97.20
°
γ angle
104.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Fe5Ag
Th
3.00 · 33.3%
Fe
5.00 · 55.6%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-66.6638
eV
Raw total energy
-66.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
10.2484
Total magnetisation
7.4448
μB

Additional Information

Prototype ID

AB3C5_1243_spg1

Decomposition

Th2Fe7 Th7Fe3 ThAg2

Computed at

2024-09-24 07:25:38.410023

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: agm072634342).

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 agm072634342
data_agm072634342
_cell_length_a     5.51954
_cell_length_b     5.47323
_cell_length_c     6.10056
_cell_angle_alpha  98.04615
_cell_angle_beta   97.20301
_cell_angle_gamma  104.57369
_cell_volume       174.11243
_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 0.98854 0.90982 0.60691 1.00000
  Th2 Th 0.91061 0.26495 0.19019 1.00000
  Th3 Th 0.46872 0.60402 0.92732 1.00000
  Fe1 Fe 0.34657 0.08628 0.03489 1.00000
  Fe2 Fe 0.91893 0.42949 0.74658 1.00000
  Fe3 Fe 0.01316 0.75706 0.07669 1.00000
  Fe4 Fe 0.57280 0.09523 0.73354 1.00000
  Fe5 Fe 0.39397 0.87681 0.36273 1.00000
  Ag1 Ag 0.48141 0.41394 0.43217 1.00000
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