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Pm3Tm(ScTe3)2

Alexandria ALEX

Alex-ID: agm004614031 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Tm(ScTe3)2
Alex-ID
agm004614031
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.02
ų
Cell a
4.2975
Å
Cell b
8.7767
Å
Cell c
9.7545
Å
α angle
104.40
°
β angle
102.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm(ScTe3)2
Pm
3.00 · 25.0%
Tm
1.00 · 8.3%
Sc
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.2644
eV/atom
Corrected total energy
-65.4087
eV
Raw total energy
-65.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
6.5850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PmTmTe2 PmTe ScTe

Computed at

2022-06-29 01:46:06.227514

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: agm004614031).

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 agm004614031
data_agm004614031
_cell_length_a     4.29752
_cell_length_b     8.77666
_cell_length_c     9.75453
_cell_angle_alpha  104.40060
_cell_angle_beta   102.72567
_cell_angle_gamma  90.00000
_cell_volume       347.02177
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83611 0.17185 0.67222 1.00000
  Pm3 Pm 0.16389 0.82815 0.32778 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.83213 0.66516 0.66426 1.00000
  Sc2 Sc 0.16787 0.33484 0.33574 1.00000
  Te1 Te 0.33505 0.90327 0.67009 1.00000
  Te2 Te 0.67176 0.56865 0.34351 1.00000
  Te3 Te 0.66495 0.09673 0.32991 1.00000
  Te4 Te 0.00735 0.24413 0.01469 1.00000
  Te5 Te 0.99265 0.75587 0.98531 1.00000
  Te6 Te 0.32824 0.43135 0.65649 1.00000
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