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Er3Ge3Pt

Alexandria ALEX

Alex-ID: agm005924419 · Space group: C2/m (#12)

Basic Information

Formula
Er3Ge3Pt
Alex-ID
agm005924419
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.56
ų
Cell a
4.2840
Å
Cell b
5.6798
Å
Cell c
13.2584
Å
α angle
84.13
°
β angle
80.70
°
γ angle
67.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ge3Pt
Er
6.00 · 42.9%
Ge
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.9659
eV/atom
Corrected total energy
-80.7805
eV
Raw total energy
-80.7805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
7.6019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

ErGe ErGePt

Computed at

2023-08-05 07:25:27.476810

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: agm005924419).

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 agm005924419
data_agm005924419
_cell_length_a     4.28398
_cell_length_b     5.67977
_cell_length_c     13.25838
_cell_angle_alpha  84.12963
_cell_angle_beta   80.70267
_cell_angle_gamma  67.84419
_cell_volume       294.55616
_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 0.53137 0.31491 0.62235 1.00000
  Er2 Er 0.46863 0.68509 0.37765 1.00000
  Er3 Er 0.25825 0.25634 0.22716 1.00000
  Er4 Er 0.74175 0.74366 0.77284 1.00000
  Er5 Er 0.39871 0.27866 0.92391 1.00000
  Er6 Er 0.60129 0.72134 0.07609 1.00000
  Ge1 Ge 0.86706 0.72689 0.53899 1.00000
  Ge2 Ge 0.13294 0.27311 0.46101 1.00000
  Ge3 Ge 0.12281 0.82875 0.92563 1.00000
  Ge4 Ge 0.87719 0.17125 0.07437 1.00000
  Ge5 Ge 0.97297 0.82527 0.22879 1.00000
  Ge6 Ge 0.02703 0.17473 0.77121 1.00000
  Pt1 Pt 0.75229 0.10843 0.38699 1.00000
  Pt2 Pt 0.24771 0.89157 0.61301 1.00000
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