Pr(Ho2Te3)2

Alexandria ALEX

Alex-ID: agm006082913 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pr(Ho2Te3)2

Alex-ID

agm006082913

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

681.40

Å³

Cell a

4.2961

Cell b

7.4432

Cell c

22.2561

α angle

90.00

β angle

90.00

γ angle

106.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr(Ho2Te3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0352

eV/atom

Formation energy

-1.3571

eV/atom

Corrected total energy

-113.7533

Raw total energy

-113.7533

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0048

DOS at Fermi level

7.2273

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Pr2(HoTe2)3 Ho5Te6

Computed at

2023-10-09 09:36:11

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: agm006082913).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006082913
data_agm006082913
_cell_length_a     4.29612
_cell_length_b     7.44317
_cell_length_c     22.25613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77384
_cell_volume       681.39723
_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 0.65351 0.30701 0.25000 1.00000
  Pr2 Pr 0.34649 0.69299 0.75000 1.00000
  Ho1 Ho 0.85654 0.71309 0.53503 1.00000
  Ho2 Ho 0.41046 0.82091 0.12443 1.00000
  Ho3 Ho 0.14346 0.28691 0.46497 1.00000
  Ho4 Ho 0.58954 0.17909 0.87557 1.00000
  Ho5 Ho 0.85654 0.71309 0.96497 1.00000
  Ho6 Ho 0.14346 0.28691 0.03503 1.00000
  Ho7 Ho 0.58954 0.17909 0.62443 1.00000
  Ho8 Ho 0.41046 0.82091 0.37557 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.05154 0.10307 0.33786 1.00000
  Te4 Te 0.94846 0.89693 0.66214 1.00000
  Te5 Te 0.94846 0.89693 0.83786 1.00000
  Te6 Te 0.05154 0.10307 0.16214 1.00000
  Te7 Te 0.76581 0.53161 0.40728 1.00000
  Te8 Te 0.23419 0.46839 0.59272 1.00000
  Te9 Te 0.23419 0.46839 0.90728 1.00000
  Te10 Te 0.76581 0.53161 0.09272 1.00000
  Te11 Te 0.32041 0.64083 0.25000 1.00000
  Te12 Te 0.67959 0.35917 0.75000 1.00000

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