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TlAgPd14

Alexandria ALEX

Alex-ID: agm005770104 · Space group: Amm2 (#38)

Basic Information

Formula
TlAgPd14
Alex-ID
agm005770104
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
255.24
ų
Cell a
5.6263
Å
Cell b
5.6263
Å
Cell c
9.2795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgPd14
Tl
1.00 · 6.3%
Ag
1.00 · 6.3%
Pd
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.0236
eV/atom
Corrected total energy
-78.2940
eV
Raw total energy
-78.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
31.8227
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

AgPd TlPd3 Pd

Computed at

2023-07-19 01:05:19.782023

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: agm005770104).

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 agm005770104
data_agm005770104
_cell_length_a     5.62627
_cell_length_b     5.62628
_cell_length_c     9.27953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.66822
_cell_volume       255.23522
_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
  Tl1 Tl 0.54295 0.45705 0.50000 1.00000
  Ag1 Ag 0.04252 0.95748 0.50000 1.00000
  Pd1 Pd 0.20811 0.79189 0.00000 1.00000
  Pd2 Pd 0.70809 0.29191 0.00000 1.00000
  Pd3 Pd 0.04239 0.45771 0.50000 1.00000
  Pd4 Pd 0.20698 0.29197 0.00000 1.00000
  Pd5 Pd 0.54229 0.95761 0.50000 1.00000
  Pd6 Pd 0.70803 0.79302 0.00000 1.00000
  Pd7 Pd 0.37492 0.12381 0.75451 1.00000
  Pd8 Pd 0.37492 0.12381 0.24549 1.00000
  Pd9 Pd 0.87619 0.62508 0.75451 1.00000
  Pd10 Pd 0.87619 0.62508 0.24549 1.00000
  Pd11 Pd 0.37399 0.62601 0.75294 1.00000
  Pd12 Pd 0.37399 0.62601 0.24706 1.00000
  Pd13 Pd 0.87421 0.12579 0.75207 1.00000
  Pd14 Pd 0.87421 0.12579 0.24793 1.00000
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