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Pm2CuSb3Pt4

Alexandria ALEX

Alex-ID: agm004516862 · Space group: P-4m2 (#115)

Basic Information

Formula
Pm2CuSb3Pt4
Alex-ID
agm004516862
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
215.84
ų
Cell a
4.5525
Å
Cell b
4.5525
Å
Cell c
10.4143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CuSb3Pt4
Pm
2.00 · 20.0%
Cu
1.00 · 10.0%
Sb
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.7489
eV/atom
Corrected total energy
-57.8691
eV
Raw total energy
-57.8691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.3257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Pm2Pt7 Cu3Pt PmSbPt Sb2Pt

Computed at

2022-06-21 04:51:27.198262

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: agm004516862).

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 agm004516862
data_agm004516862
_cell_length_a     4.55248
_cell_length_b     4.55248
_cell_length_c     10.41426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.83609
_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 0.00000 0.24816 1.00000
  Pm2 Pm 0.00000 0.50000 0.75184 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.86458 1.00000
  Sb3 Sb 0.00000 0.50000 0.13542 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.61891 1.00000
  Pt4 Pt 0.00000 0.50000 0.38109 1.00000
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