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Pm3AgTe2

Alexandria ALEX

Alex-ID: agm005758183 · Space group: C2/m (#12)

Basic Information

Formula
Pm3AgTe2
Alex-ID
agm005758183
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.72
ų
Cell a
7.6010
Å
Cell b
7.6010
Å
Cell c
7.8022
Å
α angle
99.43
°
β angle
99.43
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3AgTe2
Pm
6.00 · 50.0%
Ag
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.9970
eV/atom
Corrected total energy
-58.7368
eV
Raw total energy
-58.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

PmAg PmTe

Computed at

2023-08-07 02:46:34.832817

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: agm005758183).

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 agm005758183
data_agm005758183
_cell_length_a     7.60099
_cell_length_b     7.60099
_cell_length_c     7.80217
_cell_angle_alpha  99.43439
_cell_angle_beta   99.43443
_cell_angle_gamma  120.24579
_cell_volume       367.72157
_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
  Pm1 Pm 0.58988 0.92322 0.75730 1.00000
  Pm2 Pm 0.07678 0.41012 0.24270 1.00000
  Pm3 Pm 0.91429 0.58379 0.75413 1.00000
  Pm4 Pm 0.25046 0.24761 0.75412 1.00000
  Pm5 Pm 0.41621 0.08572 0.24588 1.00000
  Pm6 Pm 0.75239 0.74954 0.24587 1.00000
  Ag1 Ag 0.00162 0.99838 1.00000 1.00000
  Ag2 Ag 0.66504 0.33496 0.00000 1.00000
  Te1 Te 0.83334 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66667 0.00000 1.00000
  Te3 Te 0.17102 0.82898 0.50000 1.00000
  Te4 Te 0.49566 0.50434 0.50000 1.00000
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