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Er3Hf7Pt4

Alexandria ALEX

Alex-ID: agm010084030 · Space group: C2/m (#12)

Basic Information

Formula
Er3Hf7Pt4
Alex-ID
agm010084030
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.41
ų
Cell a
8.6459
Å
Cell b
8.6459
Å
Cell c
10.0165
Å
α angle
56.21
°
β angle
56.21
°
γ angle
30.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Hf7Pt4
Er
3.00 · 21.4%
Hf
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.6863
eV/atom
Corrected total energy
-117.3228
eV
Raw total energy
-117.3228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0039
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Er5Pt3 ErHf3Pt2 Hf

Computed at

2024-03-24 12:40:30.106094

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: agm010084030).

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 agm010084030
data_agm010084030
_cell_length_a     8.64586
_cell_length_b     8.64586
_cell_length_c     10.01652
_cell_angle_alpha  56.21331
_cell_angle_beta   56.21331
_cell_angle_gamma  30.71183
_cell_volume       312.40550
_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 0.68539 0.68539 0.81452 1.00000
  Er2 Er 0.31461 0.31461 0.18548 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.69083 0.69083 0.46423 1.00000
  Hf2 Hf 0.50837 0.50837 0.20725 1.00000
  Hf3 Hf 0.16139 0.16139 0.07508 1.00000
  Hf4 Hf 0.30917 0.30917 0.53577 1.00000
  Hf5 Hf 0.83861 0.83861 0.92492 1.00000
  Hf6 Hf 0.00000 0.00000 0.00000 1.00000
  Hf7 Hf 0.49163 0.49163 0.79275 1.00000
  Pt1 Pt 0.33372 0.33372 0.78036 1.00000
  Pt2 Pt 0.66628 0.66628 0.21964 1.00000
  Pt3 Pt 0.11422 0.11422 0.65567 1.00000
  Pt4 Pt 0.88578 0.88578 0.34433 1.00000
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