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Pm5ErTe8

Alexandria ALEX

Alex-ID: agm003682102 · Space group: I-4 (#82)

Basic Information

Formula
Pm5ErTe8
Alex-ID
agm003682102
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
422.60
ų
Cell a
8.1883
Å
Cell b
8.1883
Å
Cell c
8.1883
Å
α angle
109.75
°
β angle
108.92
°
γ angle
109.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ErTe8
Pm
5.00 · 35.7%
Er
1.00 · 7.1%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-1.3789
eV/atom
Corrected total energy
-72.7543
eV
Raw total energy
-72.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
9.5057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm5Te6 Pm2Te3 Er2Te3

Computed at

2022-04-11 04:00:34.311539

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: agm003682102).

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 agm003682102
data_agm003682102
_cell_length_a     8.18828
_cell_length_b     8.18828
_cell_length_c     8.18828
_cell_angle_alpha  109.74609
_cell_angle_beta   108.92288
_cell_angle_gamma  109.74609
_cell_volume       422.59684
_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
  Pm1 Pm 0.99438 0.36934 0.12651 1.00000
  Pm2 Pm 0.87349 0.86787 0.24283 1.00000
  Pm3 Pm 0.75717 0.63066 0.62504 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.37496 0.13213 0.00562 1.00000
  Er1 Er 0.25000 0.50000 0.75000 1.00000
  Te1 Te 0.12949 0.74637 0.01917 1.00000
  Te2 Te 0.98083 0.11032 0.72720 1.00000
  Te3 Te 0.77490 0.24915 0.37513 1.00000
  Te4 Te 0.62487 0.39977 0.87402 1.00000
  Te5 Te 0.47425 0.60023 0.22510 1.00000
  Te6 Te 0.61688 0.88968 0.87051 1.00000
  Te7 Te 0.27280 0.25363 0.38312 1.00000
  Te8 Te 0.12598 0.75085 0.52575 1.00000
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