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Pr3ErTe6

Alexandria ALEX

Alex-ID: agm003569050 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pr3ErTe6
Alex-ID
agm003569050
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
706.90
ų
Cell a
7.4802
Å
Cell b
8.3414
Å
Cell c
11.3332
Å
α angle
90.00
°
β angle
91.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErTe6
Pr
6.00 · 30.0%
Er
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-1.3937
eV/atom
Corrected total energy
-103.4030
eV
Raw total energy
-103.4030
eV

Electronic Structure

Indirect band gap
0.9296
eV
Direct band gap
1.2246
eV
DOS at Fermi level
-0.0140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Pr2Te3 Er2Te3

Computed at

2022-04-02 14:10:23.314556

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: agm003569050).

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 agm003569050
data_agm003569050
_cell_length_a     7.48019
_cell_length_b     8.34138
_cell_length_c     11.33323
_cell_angle_alpha  90.00000
_cell_angle_beta   91.48166
_cell_angle_gamma  90.00000
_cell_volume       706.90199
_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 0.55147 0.88125 0.74472 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.44853 0.11875 0.25528 1.00000
  Pr4 Pr 0.05147 0.61875 0.24472 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Pr6 Pr 0.94853 0.38125 0.75528 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66679 0.17226 0.92029 1.00000
  Te2 Te 0.65584 0.18085 0.57647 1.00000
  Te3 Te 0.66276 0.44873 0.25800 1.00000
  Te4 Te 0.33724 0.55127 0.74200 1.00000
  Te5 Te 0.34416 0.81915 0.42353 1.00000
  Te6 Te 0.33321 0.82774 0.07971 1.00000
  Te7 Te 0.16679 0.32774 0.42029 1.00000
  Te8 Te 0.15584 0.31915 0.07647 1.00000
  Te9 Te 0.16276 0.05127 0.75800 1.00000
  Te10 Te 0.83724 0.94873 0.24200 1.00000
  Te11 Te 0.84416 0.68085 0.92353 1.00000
  Te12 Te 0.83321 0.67226 0.57971 1.00000
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