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PrTm2ScTe4

Alexandria ALEX

Alex-ID: agm004833763 · Space group: P2/m (#10)

Basic Information

Formula
PrTm2ScTe4
Alex-ID
agm004833763
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
230.87
ų
Cell a
4.2690
Å
Cell b
7.5800
Å
Cell c
7.5293
Å
α angle
108.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2ScTe4
Pr
1.00 · 12.5%
Tm
2.00 · 25.0%
Sc
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-1.2009
eV/atom
Corrected total energy
-42.2325
eV
Raw total energy
-42.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.2270
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sc3Te2 PrTmTe2 Tm5Te6 ScTe

Computed at

2022-07-20 09:40:30.325186

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: agm004833763).

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 agm004833763
data_agm004833763
_cell_length_a     4.26901
_cell_length_b     7.58000
_cell_length_c     7.52926
_cell_angle_alpha  108.63069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.87282
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.26523 0.25945 1.00000
  Te2 Te 0.50000 0.73477 0.74055 1.00000
  Te3 Te 0.00000 0.26186 0.74955 1.00000
  Te4 Te 0.00000 0.73814 0.25045 1.00000
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