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Er3In3Ge2Pt9

Alexandria ALEX

Alex-ID: agm009397201 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er3In3Ge2Pt9
Alex-ID
agm009397201
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
312.77
ų
Cell a
9.5482
Å
Cell b
9.5482
Å
Cell c
3.9614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In3Ge2Pt9
Er
3.00 · 17.6%
In
3.00 · 17.6%
Ge
2.00 · 11.8%
Pt
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.7841
eV/atom
Corrected total energy
-99.3536
eV
Raw total energy
-99.3536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

InPt ErGePt2 ErPt3 In2Pt

Computed at

2024-03-15 00:48:06.370765

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: agm009397201).

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 agm009397201
data_agm009397201
_cell_length_a     9.54821
_cell_length_b     9.54821
_cell_length_c     3.96139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       312.76835
_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
  Er1 Er 0.40154 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.40154 0.50000 1.00000
  Er3 Er 0.59846 0.59846 0.50000 1.00000
  In1 In 0.76430 0.00000 0.50000 1.00000
  In2 In 0.00000 0.76430 0.50000 1.00000
  In3 In 0.23570 0.23570 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.82123 0.52287 0.00000 1.00000
  Pt2 Pt 0.47713 0.29836 0.00000 1.00000
  Pt3 Pt 0.70164 0.17877 0.00000 1.00000
  Pt4 Pt 0.29836 0.47713 0.00000 1.00000
  Pt5 Pt 0.17877 0.70164 0.00000 1.00000
  Pt6 Pt 0.52287 0.82123 0.00000 1.00000
  Pt7 Pt 0.17201 0.00000 0.00000 1.00000
  Pt8 Pt 0.00000 0.17201 0.00000 1.00000
  Pt9 Pt 0.82799 0.82799 0.00000 1.00000
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