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ScMnPd5

Alexandria ALEX

Alex-ID: agm005804871 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ScMnPd5
Alex-ID
agm005804871
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.95
ų
Cell a
4.1195
Å
Cell b
4.1195
Å
Cell c
6.8914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnPd5
Sc
1.00 · 14.3%
Mn
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.4152
eV/atom
Corrected total energy
-44.3715
eV
Raw total energy
-44.3714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4102
Total magnetisation
4.1272
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

Sc4MnPd15 Mn3Pd5

Computed at

2023-07-15 02:05:52.662273

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: agm005804871).

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 agm005804871
data_agm005804871
_cell_length_a     4.11950
_cell_length_b     4.11950
_cell_length_c     6.89142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.94918
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.77872 1.00000
  Pd2 Pd 0.00000 0.50000 0.22128 1.00000
  Pd3 Pd 0.50000 0.00000 0.77872 1.00000
  Pd4 Pd 0.50000 0.00000 0.22128 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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