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Th4AgC2

Alexandria ALEX

Alex-ID: agm003454453 · Space group: Cmcm (#63)

Basic Information

Formula
Th4AgC2
Alex-ID
agm003454453
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
326.46
ų
Cell a
3.8028
Å
Cell b
6.5957
Å
Cell c
13.5929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4AgC2
Th
8.00 · 57.1%
Ag
2.00 · 14.3%
C
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.1929
eV/atom
Corrected total energy
-104.6774
eV
Raw total energy
-104.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9616
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Th3Ag2C Th3AgC Th3C2

Computed at

2022-02-16 06:13:28.569205

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: agm003454453).

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 agm003454453
data_agm003454453
_cell_length_a     3.80275
_cell_length_b     6.59569
_cell_length_c     13.59292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.75473
_cell_volume       326.46099
_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 0.76892 0.53785 0.10509 1.00000
  Th2 Th 0.76892 0.53785 0.39491 1.00000
  Th3 Th 0.23108 0.46215 0.89491 1.00000
  Th4 Th 0.23108 0.46215 0.60509 1.00000
  Th5 Th 0.91872 0.83745 0.75000 1.00000
  Th6 Th 0.08128 0.16255 0.25000 1.00000
  Th7 Th 0.50000 0.00000 0.00000 1.00000
  Th8 Th 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.60733 0.21466 0.75000 1.00000
  Ag2 Ag 0.39267 0.78534 0.25000 1.00000
  C1 C 0.13783 0.27567 0.43753 1.00000
  C2 C 0.86217 0.72433 0.93753 1.00000
  C3 C 0.13783 0.27567 0.06247 1.00000
  C4 C 0.86217 0.72433 0.56247 1.00000
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