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Pr3CdTe2

Alexandria ALEX

Alex-ID: agm005756283 · Space group: Immm (#71)

Basic Information

Formula
Pr3CdTe2
Alex-ID
agm005756283
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
196.67
ų
Cell a
4.4124
Å
Cell b
6.4038
Å
Cell c
7.9734
Å
α angle
113.68
°
β angle
106.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3CdTe2
Pr
3.00 · 50.0%
Cd
1.00 · 16.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.0419
eV/atom
Corrected total energy
-27.8103
eV
Raw total energy
-27.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PrCd PrTe

Computed at

2023-08-16 21:34:11.862176

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: agm005756283).

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 agm005756283
data_agm005756283
_cell_length_a     4.41238
_cell_length_b     6.40376
_cell_length_c     7.97345
_cell_angle_alpha  113.67695
_cell_angle_beta   106.07994
_cell_angle_gamma  89.99955
_cell_volume       196.66940
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.17027 0.16999 0.33998 1.00000
  Pr3 Pr 0.82973 0.83001 0.66002 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.16587 0.66591 0.33182 1.00000
  Te2 Te 0.83413 0.33409 0.66818 1.00000
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