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Pm3(AsPt)4

Alexandria ALEX

Alex-ID: agm005707786 · Space group: Immm (#71)

Basic Information

Formula
Pm3(AsPt)4
Alex-ID
agm005707786
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
228.78
ų
Cell a
4.3434
Å
Cell b
4.1648
Å
Cell c
13.0001
Å
α angle
99.22
°
β angle
99.62
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-1.0032
eV/atom
Corrected total energy
-68.2376
eV
Raw total energy
-68.2376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PmAsPt Pm2Pt7 As2Pt

Computed at

2023-06-29 19:27:41.870191

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: agm005707786).

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 agm005707786
data_agm005707786
_cell_length_a     4.34344
_cell_length_b     4.16476
_cell_length_c     13.00011
_cell_angle_alpha  99.21744
_cell_angle_beta   99.61656
_cell_angle_gamma  90.00000
_cell_volume       228.77866
_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 0.34953 0.84953 0.69906 1.00000
  Pm2 Pm 0.65047 0.15047 0.30094 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80870 0.30870 0.61741 1.00000
  As2 As 0.44896 0.44896 0.89792 1.00000
  As3 As 0.55104 0.55104 0.10208 1.00000
  As4 As 0.19130 0.69130 0.38259 1.00000
  Pt1 Pt 0.25639 0.25639 0.51278 1.00000
  Pt2 Pt 0.09391 0.59391 0.18783 1.00000
  Pt3 Pt 0.90609 0.40609 0.81217 1.00000
  Pt4 Pt 0.74361 0.74361 0.48722 1.00000
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