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Pr2(ScTe2)5

Alexandria ALEX

Alex-ID: agm007907970 · Space group: P-1 (#2)

Basic Information

Formula
Pr2(ScTe2)5
Alex-ID
agm007907970
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
569.54
ų
Cell a
7.2575
Å
Cell b
8.5558
Å
Cell c
11.1215
Å
α angle
68.49
°
β angle
70.93
°
γ angle
64.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(ScTe2)5
Pr
2.00 · 11.8%
Sc
5.00 · 29.4%
Te
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.2759
eV/atom
Corrected total energy
-94.3325
eV
Raw total energy
-94.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5503
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C10_5_spg2

Decomposition

Pr2Te3 Sc2Te3 Sc3Te4

Computed at

2024-03-11 10:03:44.785099

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: agm007907970).

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 agm007907970
data_agm007907970
_cell_length_a     7.25745
_cell_length_b     8.55576
_cell_length_c     11.12152
_cell_angle_alpha  68.48710
_cell_angle_beta   70.93364
_cell_angle_gamma  64.86768
_cell_volume       569.53680
_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 0.39737 0.50130 0.20898 1.00000
  Pr2 Pr 0.60263 0.49870 0.79102 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.40522 0.00298 0.69571 1.00000
  Sc3 Sc 0.79076 0.99433 0.89716 1.00000
  Sc4 Sc 0.20924 0.00567 0.10284 1.00000
  Sc5 Sc 0.59478 0.99702 0.30429 1.00000
  Te1 Te 0.57853 0.22739 0.45769 1.00000
  Te2 Te 0.17002 0.23060 0.25725 1.00000
  Te3 Te 0.77675 0.22623 0.05337 1.00000
  Te4 Te 0.36836 0.22895 0.85431 1.00000
  Te5 Te 0.98181 0.21973 0.65552 1.00000
  Te6 Te 0.01819 0.78027 0.34448 1.00000
  Te7 Te 0.63164 0.77105 0.14569 1.00000
  Te8 Te 0.22325 0.77377 0.94663 1.00000
  Te9 Te 0.82998 0.76940 0.74275 1.00000
  Te10 Te 0.42147 0.77261 0.54231 1.00000
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