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ErH12Pt3Se2

Alexandria ALEX

Alex-ID: agm006648262 · Space group: P1 (#1)

Basic Information

Formula
ErH12Pt3Se2
Alex-ID
agm006648262
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.58
ų
Cell a
7.4036
Å
Cell b
7.4896
Å
Cell c
6.6332
Å
α angle
87.63
°
β angle
123.53
°
γ angle
125.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH12Pt3Se2
Er
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.2346
eV/atom
Corrected total energy
-72.9081
eV
Raw total energy
-72.9081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_333_spg5

Decomposition

H10Pt Er2Se3 Er(H3Pt)4 H2PtSe2

Computed at

2025-05-27 23:58:08

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: agm006648262).

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 agm006648262
data_agm006648262
_cell_length_a     7.40356
_cell_length_b     7.48963
_cell_length_c     6.63319
_cell_angle_alpha  87.63009
_cell_angle_beta   123.53474
_cell_angle_gamma  125.68430
_cell_volume       226.58041
_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 0.09783 0.06621 0.03875 1.00000
  H1 H 0.82072 0.27439 0.69356 1.00000
  H2 H 0.46609 0.46316 0.75400 1.00000
  H3 H 0.20522 0.41830 0.15923 1.00000
  H4 H 0.39567 0.88050 0.71398 1.00000
  H5 H 0.69848 0.91902 0.62931 1.00000
  H6 H 0.74374 0.28545 0.05819 1.00000
  H7 H 0.19250 0.67287 0.30418 1.00000
  H8 H 0.21453 0.00824 0.79989 1.00000
  H9 H 0.70975 0.73460 0.23734 1.00000
  H10 H 0.53150 0.09594 0.28497 1.00000
  H11 H 0.24537 0.00756 0.40054 1.00000
  H12 H 0.21060 0.68453 0.92866 1.00000
  Pt1 Pt 0.98136 0.46347 0.98766 1.00000
  Pt2 Pt 0.48189 0.97636 0.51115 1.00000
  Pt3 Pt 0.46194 0.99335 0.99796 1.00000
  Se1 Se 0.86539 0.99329 0.29051 1.00000
  Se2 Se 0.67742 0.56278 0.71012 1.00000
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