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Pm3(ScPt)4

Alexandria ALEX

Alex-ID: agm003377360 · Space group: Immm (#71)

Basic Information

Formula
Pm3(ScPt)4
Alex-ID
agm003377360
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
250.94
ų
Cell a
4.4412
Å
Cell b
7.5870
Å
Cell c
8.6478
Å
α angle
116.02
°
β angle
104.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ScPt)4
Pm
3.00 · 27.3%
Sc
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.9250
eV/atom
Corrected total energy
-74.1053
eV
Raw total energy
-74.1053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

PmScPt Pm2Sc3Pt4 Sc2Pt

Computed at

2022-02-09 06:30:29.503667

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: agm003377360).

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 agm003377360
data_agm003377360
_cell_length_a     4.44121
_cell_length_b     7.58700
_cell_length_c     8.64781
_cell_angle_alpha  116.01877
_cell_angle_beta   104.87923
_cell_angle_gamma  90.00000
_cell_volume       250.94178
_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 0.10868 0.10868 0.21737 1.00000
  Pm2 Pm 0.89132 0.89132 0.78263 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.32524 0.12105 0.65048 1.00000
  Sc2 Sc 0.67476 0.47057 0.34952 1.00000
  Sc3 Sc 0.67476 0.87895 0.34952 1.00000
  Sc4 Sc 0.32524 0.52943 0.65048 1.00000
  Pt1 Pt 0.21218 0.71218 0.42437 1.00000
  Pt2 Pt 0.78782 0.28782 0.57563 1.00000
  Pt3 Pt 0.50000 0.80695 1.00000 1.00000
  Pt4 Pt 0.50000 0.19305 0.00000 1.00000
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