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ErCr4H8Pt

Alexandria ALEX

Alex-ID: agm006803437 · Space group: R3m (#160)

Basic Information

Formula
ErCr4H8Pt
Alex-ID
agm006803437
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.73
ų
Cell a
5.5961
Å
Cell b
5.5961
Å
Cell c
5.5961
Å
α angle
58.17
°
β angle
58.17
°
γ angle
58.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr4H8Pt
Er
1.00 · 7.1%
Cr
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.1503
eV/atom
Corrected total energy
-77.1663
eV
Raw total energy
-77.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.9649
Total magnetisation
-1.1989
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

ErH3Pt ErH3 CrH Er(H3Pt)4

Computed at

2025-05-27 21:46:42

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: agm006803437).

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 agm006803437
data_agm006803437
_cell_length_a     5.59606
_cell_length_b     5.59606
_cell_length_c     5.59606
_cell_angle_alpha  58.17247
_cell_angle_beta   58.17247
_cell_angle_gamma  58.17247
_cell_volume       118.72714
_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 0.61261 0.61261 0.61261 1.00000
  Cr1 Cr 0.36342 0.36342 0.36342 1.00000
  Cr2 Cr 0.98747 0.98747 0.47336 1.00000
  Cr3 Cr 0.47336 0.98747 0.98747 1.00000
  Cr4 Cr 0.98747 0.47336 0.98747 1.00000
  H1 H 0.76403 0.76403 0.14146 1.00000
  H2 H 0.14146 0.76403 0.76403 1.00000
  H3 H 0.76403 0.14146 0.76403 1.00000
  H4 H 0.76236 0.76236 0.76236 1.00000
  H5 H 0.34378 0.34378 0.74455 1.00000
  H6 H 0.74455 0.34378 0.34378 1.00000
  H7 H 0.34378 0.74455 0.34378 1.00000
  H8 H 0.21880 0.21880 0.21880 1.00000
  Pt1 Pt 0.99646 0.99646 0.99646 1.00000
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