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PmTeCl

Alexandria ALEX

Alex-ID: agm003604458 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
PmTeCl
Alex-ID
agm003604458
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
204.83
ų
Cell a
4.0531
Å
Cell b
4.6093
Å
Cell c
10.9642
Å
α angle
89.74
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTeCl
Pm
2.00 · 33.3%
Te
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-1.9662
eV/atom
Corrected total energy
-30.0893
eV
Raw total energy
-30.0893
eV

Electronic Structure

Indirect band gap
0.3891
eV
Direct band gap
0.3910
eV
DOS at Fermi level
0.0639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1532_spg59

Decomposition

Pm2Te3 PmCl3

Computed at

2022-03-06 14:48:48.262515

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: agm003604458).

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 agm003604458
data_agm003604458
_cell_length_a     4.05313
_cell_length_b     4.60932
_cell_length_c     10.96420
_cell_angle_alpha  89.74128
_cell_angle_beta   89.86492
_cell_angle_gamma  90.00037
_cell_volume       204.83236
_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 0.01574 0.94843 0.97178 1.00000
  Pm2 Pm 0.51340 0.44392 0.36382 1.00000
  Te1 Te 0.01391 0.94493 0.27229 1.00000
  Te2 Te 0.51498 0.44739 0.06336 1.00000
  Cl1 Cl 0.01227 0.44223 0.53648 1.00000
  Cl2 Cl 0.51698 0.95039 0.79909 1.00000
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