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ThAgSe2

Alexandria ALEX

Alex-ID: agm002185053 · Space group: C2/m (#12)

Basic Information

Formula
ThAgSe2
Alex-ID
agm002185053
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.39
ų
Cell a
5.7630
Å
Cell b
5.9162
Å
Cell c
7.1072
Å
α angle
67.60
°
β angle
66.12
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAgSe2
Se
4.00 · 50.0%
Ag
2.00 · 25.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3057
eV/atom
Formation energy
-0.9955
eV/atom
Corrected total energy
-42.4738
eV
Raw total energy
-42.4738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
3.2224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

ThSe2 Ag

Computed at

2018-05-31 19:43:10

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: agm002185053).

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 agm002185053
data_agm002185053
_cell_length_a     5.76300
_cell_length_b     5.91624
_cell_length_c     7.10725
_cell_angle_alpha  67.59720
_cell_angle_beta   66.11813
_cell_angle_gamma  90.02375
_cell_volume       201.39372
_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
  Se1 Se 0.25206 0.32304 0.49865 1.00000
  Se2 Se 0.74684 0.76282 0.50962 1.00000
  Se3 Se 0.49929 0.92438 0.00464 1.00000
  Se4 Se 0.00531 0.48470 0.99367 1.00000
  Ag1 Ag 0.49513 0.37470 0.01644 1.00000
  Ag2 Ag 0.25865 0.87297 0.48647 1.00000
  Th1 Th 0.00165 0.98995 0.99999 1.00000
  Th2 Th 0.74975 0.25755 0.50330 1.00000
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