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PrSm(AgTe2)2

Alexandria ALEX

Alex-ID: agm004788694 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
PrSm(AgTe2)2
Alex-ID
agm004788694
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
257.12
ų
Cell a
7.6161
Å
Cell b
6.9717
Å
Cell c
6.9717
Å
α angle
66.57
°
β angle
56.89
°
γ angle
56.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm(AgTe2)2
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-0.7472
eV/atom
Corrected total energy
-33.7540
eV
Raw total energy
-33.7540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
1.1784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Sm(AgTe)3 Sm5Te9 Pr8Te15 Ag

Computed at

2022-07-12 07:05:30.265199

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: agm004788694).

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 agm004788694
data_agm004788694
_cell_length_a     7.61610
_cell_length_b     6.97173
_cell_length_c     6.97173
_cell_angle_alpha  66.56620
_cell_angle_beta   56.89237
_cell_angle_gamma  56.89237
_cell_volume       257.12099
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.15894 0.34106 0.34106 1.00000
  Ag2 Ag 0.84106 0.65894 0.65894 1.00000
  Te1 Te 0.44022 0.07076 0.57175 1.00000
  Te2 Te 0.08273 0.92924 0.42825 1.00000
  Te3 Te 0.91727 0.57175 0.07076 1.00000
  Te4 Te 0.55978 0.42825 0.92924 1.00000
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