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Pr2ZnTe

Alexandria ALEX

Alex-ID: agm005757352 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr2ZnTe
Alex-ID
agm005757352
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
242.48
ų
Cell a
4.5312
Å
Cell b
4.3742
Å
Cell c
12.4279
Å
α angle
100.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnTe
Pr
4.00 · 50.0%
Zn
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.8218
eV/atom
Corrected total energy
-34.5501
eV
Raw total energy
-34.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.2350
Total magnetisation
0.5262
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

PrZn Pr6ZnTe5

Computed at

2023-07-13 18:45:22.350400

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: agm005757352).

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 agm005757352
data_agm005757352
_cell_length_a     4.53117
_cell_length_b     4.37423
_cell_length_c     12.42794
_cell_angle_alpha  100.13591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.48194
_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
  Pr1 Pr 0.75000 0.67426 0.34853 1.00000
  Pr2 Pr 0.25000 0.32574 0.65147 1.00000
  Pr3 Pr 0.75000 0.93734 0.87468 1.00000
  Pr4 Pr 0.25000 0.06266 0.12532 1.00000
  Zn1 Zn 0.25000 0.46232 0.92465 1.00000
  Zn2 Zn 0.75000 0.53768 0.07535 1.00000
  Te1 Te 0.25000 0.19350 0.38700 1.00000
  Te2 Te 0.75000 0.80650 0.61300 1.00000
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