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PaAgTe3Pd

Alexandria ALEX

Alex-ID: agm005035658 · Space group: P2_1/m (#11)

Basic Information

Formula
PaAgTe3Pd
Alex-ID
agm005035658
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
325.61
ų
Cell a
4.0848
Å
Cell b
7.7877
Å
Cell c
10.2577
Å
α angle
93.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAgTe3Pd
Pa
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.5414
eV/atom
Corrected total energy
-60.4326
eV
Raw total energy
-60.4326
eV

Electronic Structure

Indirect band gap
0.1273
eV
Direct band gap
0.1556
eV
DOS at Fermi level
1.6562
Total magnetisation
0.1813
μB

Additional Information

Prototype ID

ABCD3_380_spg11

Decomposition

PaAgPd6 PaTe3 Te2Pd3 Ag

Computed at

2022-07-09 15:38:50.698423

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: agm005035658).

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 agm005035658
data_agm005035658
_cell_length_a     4.08479
_cell_length_b     7.78770
_cell_length_c     10.25772
_cell_angle_alpha  93.74162
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.61368
_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
  Pa1 Pa 0.25000 0.16256 0.28421 1.00000
  Pa2 Pa 0.75000 0.83744 0.71579 1.00000
  Ag1 Ag 0.25000 0.62563 0.22128 1.00000
  Ag2 Ag 0.75000 0.37437 0.77872 1.00000
  Te1 Te 0.75000 0.90455 0.15265 1.00000
  Te2 Te 0.25000 0.09545 0.84735 1.00000
  Te3 Te 0.25000 0.71023 0.49751 1.00000
  Te4 Te 0.75000 0.28977 0.50249 1.00000
  Te5 Te 0.75000 0.37803 0.13769 1.00000
  Te6 Te 0.25000 0.62197 0.86231 1.00000
  Pd1 Pd 0.25000 0.06983 0.58102 1.00000
  Pd2 Pd 0.75000 0.93017 0.41898 1.00000
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