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Pm2Er(SiPt4)3

Alexandria ALEX

Alex-ID: agm004495007 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Er(SiPt4)3
Alex-ID
agm004495007
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.60
ų
Cell a
7.6857
Å
Cell b
7.6857
Å
Cell c
7.6857
Å
α angle
65.68
°
β angle
65.68
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er(SiPt4)3
Pm
2.00 · 11.1%
Er
1.00 · 5.6%
Si
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4324
eV/atom
Formation energy
-0.5310
eV/atom
Corrected total energy
-112.9484
eV
Raw total energy
-112.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

ErSi2Pt7 Pm2SiPt6 ErSiPt5 PmSiPt3

Computed at

2022-06-20 23:40:38.451030

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: agm004495007).

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 agm004495007
data_agm004495007
_cell_length_a     7.68572
_cell_length_b     7.68572
_cell_length_c     7.68572
_cell_angle_alpha  65.67915
_cell_angle_beta   65.67915
_cell_angle_gamma  65.67915
_cell_volume       360.59605
_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 0.59891 0.59891 0.59891 1.00000
  Pm2 Pm 0.40109 0.40109 0.40109 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.35022 0.35022 0.89938 1.00000
  Pt2 Pt 0.85476 0.85476 0.39834 1.00000
  Pt3 Pt 0.39834 0.85476 0.85476 1.00000
  Pt4 Pt 0.89938 0.35022 0.35022 1.00000
  Pt5 Pt 0.85476 0.39834 0.85476 1.00000
  Pt6 Pt 0.35022 0.89938 0.35022 1.00000
  Pt7 Pt 0.64978 0.64978 0.10062 1.00000
  Pt8 Pt 0.14524 0.14524 0.60166 1.00000
  Pt9 Pt 0.60166 0.14524 0.14524 1.00000
  Pt10 Pt 0.10062 0.64978 0.64978 1.00000
  Pt11 Pt 0.14524 0.60166 0.14524 1.00000
  Pt12 Pt 0.64978 0.10062 0.64978 1.00000
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