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PmEr5Te6

Alexandria ALEX

Alex-ID: agm003677073 · Space group: C2/m (#12)

Basic Information

Formula
PmEr5Te6
Alex-ID
agm003677073
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.50
ų
Cell a
7.4965
Å
Cell b
7.5425
Å
Cell c
7.5258
Å
α angle
59.93
°
β angle
80.46
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr5Te6
Pm
1.00 · 8.3%
Er
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-1.2461
eV/atom
Corrected total energy
-61.3682
eV
Raw total energy
-61.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
5.2702
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PmErTe2 ErTe

Computed at

2022-04-10 04:15:59.934971

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: agm003677073).

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 agm003677073
data_agm003677073
_cell_length_a     7.49645
_cell_length_b     7.54253
_cell_length_c     7.52580
_cell_angle_alpha  59.92642
_cell_angle_beta   80.45535
_cell_angle_gamma  70.67680
_cell_volume       347.49775
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.15490 0.69021 1.00000
  Er2 Er 0.00000 0.33332 0.33337 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.66668 0.66663 1.00000
  Er5 Er 0.50000 0.84510 0.30979 1.00000
  Te1 Te 0.74192 0.08557 0.34453 1.00000
  Te2 Te 0.25808 0.56990 0.34453 1.00000
  Te3 Te 0.24677 0.26182 1.00000 1.00000
  Te4 Te 0.75323 0.73818 0.00000 1.00000
  Te5 Te 0.74192 0.43010 0.65547 1.00000
  Te6 Te 0.25808 0.91443 0.65547 1.00000
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