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Pm6Te8Cl

Alexandria ALEX

Alex-ID: agm072227554 · Space group: P-1 (#2)

Basic Information

Formula
Pm6Te8Cl
Alex-ID
agm072227554
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
548.82
ų
Cell a
7.6631
Å
Cell b
7.6576
Å
Cell c
9.8633
Å
α angle
74.90
°
β angle
82.88
°
γ angle
80.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Te8Cl
Pm
6.00 · 40.0%
Te
8.00 · 53.3%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-1.4981
eV/atom
Corrected total energy
-77.3628
eV
Raw total energy
-77.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_203_spg2

Decomposition

Pm5Te6 Pm2Te3 PmCl3

Computed at

2024-10-05 19:14:56.510889

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: agm072227554).

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 agm072227554
data_agm072227554
_cell_length_a     7.66307
_cell_length_b     7.65761
_cell_length_c     9.86333
_cell_angle_alpha  74.89553
_cell_angle_beta   82.87821
_cell_angle_gamma  80.27842
_cell_volume       548.81909
_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 0.29133 0.11660 0.49145 1.00000
  Pm2 Pm 0.62413 0.78429 0.82528 1.00000
  Pm3 Pm 0.95834 0.44936 0.15773 1.00000
  Pm4 Pm 0.51433 0.22477 0.04603 1.00000
  Pm5 Pm 0.18150 0.55725 0.71246 1.00000
  Pm6 Pm 0.84727 0.89201 0.37998 1.00000
  Te1 Te 0.73850 0.84015 0.09987 1.00000
  Te2 Te 0.06727 0.50124 0.43784 1.00000
  Te3 Te 0.84425 0.39393 0.87582 1.00000
  Te4 Te 0.51306 0.72438 0.54742 1.00000
  Te5 Te 0.18440 0.05704 0.21378 1.00000
  Te6 Te 0.96148 0.94754 0.66184 1.00000
  Te7 Te 0.29259 0.61702 0.99032 1.00000
  Te8 Te 0.62120 0.28434 0.32384 1.00000
  Cl1 Cl 0.40322 0.17050 0.76911 1.00000
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