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ErZr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007708545 · Space group: C2/c (#15)

Basic Information

Formula
ErZr(H3Pt)2
Alex-ID
agm007708545
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
201.91
ų
Cell a
6.0794
Å
Cell b
6.0794
Å
Cell c
7.0686
Å
α angle
66.89
°
β angle
66.89
°
γ angle
100.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZr(H3Pt)2
Er
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.4971
eV/atom
Corrected total energy
-99.3932
eV
Raw total energy
-99.3932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1742
eV
DOS at Fermi level
3.7027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_543_spg15

Decomposition

ErH3 Zr4H15 ZrPt3 H2

Computed at

2024-03-16 01:44:04.917367

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: agm007708545).

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 agm007708545
data_agm007708545
_cell_length_a     6.07937
_cell_length_b     6.07937
_cell_length_c     7.06859
_cell_angle_alpha  66.89297
_cell_angle_beta   66.89297
_cell_angle_gamma  100.95328
_cell_volume       201.91017
_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 0.37867 0.62133 0.75000 1.00000
  Er2 Er 0.62133 0.37867 0.25000 1.00000
  Zr1 Zr 0.79523 0.20477 0.75000 1.00000
  Zr2 Zr 0.20477 0.79523 0.25000 1.00000
  H1 H 0.40365 0.90962 0.88378 1.00000
  H2 H 0.09038 0.59635 0.61622 1.00000
  H3 H 0.59635 0.09038 0.11622 1.00000
  H4 H 0.90962 0.40365 0.38378 1.00000
  H5 H 0.33877 0.20412 0.10081 1.00000
  H6 H 0.79588 0.66123 0.39919 1.00000
  H7 H 0.66123 0.79588 0.89919 1.00000
  H8 H 0.20412 0.33877 0.60081 1.00000
  H9 H 0.53183 0.33176 0.66067 1.00000
  H10 H 0.66824 0.46817 0.83933 1.00000
  H11 H 0.46817 0.66824 0.33933 1.00000
  H12 H 0.33176 0.53183 0.16067 1.00000
  Pt1 Pt 0.08408 0.24360 0.27202 1.00000
  Pt2 Pt 0.75640 0.91592 0.22798 1.00000
  Pt3 Pt 0.91592 0.75640 0.72798 1.00000
  Pt4 Pt 0.24360 0.08408 0.77202 1.00000
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