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TmSc3Pd4

Alexandria ALEX

Alex-ID: agm047484791 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TmSc3Pd4
Alex-ID
agm047484791
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
150.27
ų
Cell a
3.2794
Å
Cell b
4.7876
Å
Cell c
9.5713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc3Pd4
Tm
1.00 · 12.5%
Sc
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.9051
eV/atom
Corrected total energy
-51.4781
eV
Raw total energy
-51.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
3.5656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

TmSc4Pd5 TmPd

Computed at

2025-01-25 02:55:47

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: agm047484791).

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 agm047484791
data_agm047484791
_cell_length_a     3.27940
_cell_length_b     4.78758
_cell_length_c     9.57127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.27256
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.75408 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.24592 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.24031 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.75969 1.00000
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