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ErTa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007609766 · Space group: P-1 (#2)

Basic Information

Formula
ErTa(H4Pt)2
Alex-ID
agm007609766
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.86
ų
Cell a
4.8842
Å
Cell b
4.1503
Å
Cell c
6.3568
Å
α angle
93.54
°
β angle
103.88
°
γ angle
116.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTa(H4Pt)2
Er
1.00 · 8.3%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
-0.2274
eV/atom
Corrected total energy
-57.2388
eV
Raw total energy
-57.2388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1005
eV
DOS at Fermi level
3.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

TaPt2 ErH3 H2

Computed at

2025-05-27 07:36:12

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: agm007609766).

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 agm007609766
data_agm007609766
_cell_length_a     4.88418
_cell_length_b     4.15030
_cell_length_c     6.35683
_cell_angle_alpha  93.54070
_cell_angle_beta   103.88052
_cell_angle_gamma  116.46490
_cell_volume       109.85694
_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 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34216 0.11160 0.53332 1.00000
  H2 H 0.67301 0.71412 0.71318 1.00000
  H3 H 0.65784 0.88840 0.46668 1.00000
  H4 H 0.83734 0.27613 0.81243 1.00000
  H5 H 0.16266 0.72387 0.18757 1.00000
  H6 H 0.24283 0.87672 0.84201 1.00000
  H7 H 0.75717 0.12328 0.15799 1.00000
  H8 H 0.32699 0.28588 0.28682 1.00000
  Pt1 Pt 0.46504 0.31529 0.79720 1.00000
  Pt2 Pt 0.53496 0.68471 0.20280 1.00000
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