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Pm4AgTe2As

Alexandria ALEX

Alex-ID: agm004860897 · Space group: P2/m (#10)

Basic Information

Formula
Pm4AgTe2As
Alex-ID
agm004860897
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.36
ų
Cell a
4.3202
Å
Cell b
7.5808
Å
Cell c
7.6492
Å
α angle
71.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AgTe2As
Pm
4.00 · 50.0%
Ag
1.00 · 12.5%
Te
2.00 · 25.0%
As
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.1410
eV/atom
Corrected total energy
-41.9147
eV
Raw total energy
-41.9147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
4.3905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm3Te2As PmAg

Computed at

2022-07-13 08:32:26.191252

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: agm004860897).

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 agm004860897
data_agm004860897
_cell_length_a     4.32019
_cell_length_b     7.58076
_cell_length_c     7.64920
_cell_angle_alpha  71.35138
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       237.36142
_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 0.00000 0.73714 0.74508 1.00000
  Pm2 Pm 1.00000 0.26286 0.25492 1.00000
  Pm3 Pm 0.50000 0.72863 0.26746 1.00000
  Pm4 Pm 0.50000 0.27137 0.73254 1.00000
  Ag1 Ag 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.00000 1.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
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