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Pr2Ho3ErTe6

Alexandria ALEX

Alex-ID: agm004617092 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho3ErTe6
Alex-ID
agm004617092
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.62
ų
Cell a
4.3518
Å
Cell b
8.8782
Å
Cell c
9.8819
Å
α angle
103.49
°
β angle
102.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho3ErTe6
Pr
2.00 · 16.7%
Ho
3.00 · 25.0%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.3064
eV/atom
Corrected total energy
-62.3933
eV
Raw total energy
-62.3933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
6.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

HoTe PrHoTe2 PrErTe2

Computed at

2022-06-30 13:01:08.905481

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: agm004617092).

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 agm004617092
data_agm004617092
_cell_length_a     4.35176
_cell_length_b     8.87816
_cell_length_c     9.88190
_cell_angle_alpha  103.48605
_cell_angle_beta   102.72010
_cell_angle_gamma  90.00000
_cell_volume       361.62338
_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 0.82862 0.66157 0.65724 1.00000
  Pr2 Pr 0.17138 0.33843 0.34276 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.82541 0.16306 0.65083 1.00000
  Ho3 Ho 0.17459 0.83694 0.34917 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33775 0.92901 0.67550 1.00000
  Te2 Te 0.66050 0.59250 0.32100 1.00000
  Te3 Te 0.66225 0.07099 0.32450 1.00000
  Te4 Te 0.99528 0.24613 0.99055 1.00000
  Te5 Te 0.00472 0.75387 0.00945 1.00000
  Te6 Te 0.33950 0.40750 0.67900 1.00000
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