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ZnTe2P2Pd7

Alexandria ALEX

Alex-ID: agm004592986 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZnTe2P2Pd7
Alex-ID
agm004592986
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.00
ų
Cell a
3.9460
Å
Cell b
3.9460
Å
Cell c
14.5260
Å
α angle
82.22
°
β angle
82.22
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe2P2Pd7
Zn
1.00 · 8.3%
Te
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.3891
eV/atom
Corrected total energy
-59.4009
eV
Raw total energy
-59.4009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
7.5567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Te2Pd3 Te2Pd ZnTe PPd3

Computed at

2022-06-26 04:36:28.913215

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: agm004592986).

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 agm004592986
data_agm004592986
_cell_length_a     3.94605
_cell_length_b     3.94605
_cell_length_c     14.52603
_cell_angle_alpha  82.21668
_cell_angle_beta   82.21668
_cell_angle_gamma  90.04187
_cell_volume       221.99903
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.79197 0.79197 0.41446 1.00000
  Te2 Te 0.20803 0.20803 0.58554 1.00000
  P1 P 0.61497 0.61497 0.76995 1.00000
  P2 P 0.38503 0.38503 0.23005 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.30226 0.30226 0.39369 1.00000
  Pd3 Pd 0.69774 0.69774 0.60631 1.00000
  Pd4 Pd 0.92914 0.42902 0.14165 1.00000
  Pd5 Pd 0.42902 0.92914 0.14165 1.00000
  Pd6 Pd 0.57098 0.07086 0.85835 1.00000
  Pd7 Pd 0.07086 0.57098 0.85835 1.00000
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