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PrSmTe3Pd

Alexandria ALEX

Alex-ID: agm064324067 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrSmTe3Pd
Alex-ID
agm064324067
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
347.27
ų
Cell a
7.5533
Å
Cell b
7.5533
Å
Cell c
11.1576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmTe3Pd
Pr
2.00 · 16.7%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.2536
eV/atom
Corrected total energy
-63.2933
eV
Raw total energy
-63.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
1.4707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_205_spg12

Decomposition

PrSmTe3Pd

Computed at

2024-12-23 08:03:51

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: agm064324067).

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 agm064324067
data_agm064324067
_cell_length_a     7.55331
_cell_length_b     7.55331
_cell_length_c     11.15762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.93851
_cell_volume       347.27366
_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 0.25954 0.74046 0.75000 1.00000
  Pr2 Pr 0.74046 0.25954 0.25000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.15166 0.84834 0.43634 1.00000
  Te2 Te 0.59403 0.40597 0.75000 1.00000
  Te3 Te 0.84834 0.15166 0.93634 1.00000
  Te4 Te 0.84834 0.15166 0.56366 1.00000
  Te5 Te 0.15166 0.84834 0.06366 1.00000
  Te6 Te 0.40597 0.59403 0.25000 1.00000
  Pd1 Pd 0.97083 0.02917 0.75000 1.00000
  Pd2 Pd 0.02917 0.97083 0.25000 1.00000
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