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PmEr(H4Pt)2

Alexandria ALEX

Alex-ID: agm007409749 · Space group: C2/m (#12)

Basic Information

Formula
PmEr(H4Pt)2
Alex-ID
agm007409749
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.51
ų
Cell a
4.4983
Å
Cell b
5.4299
Å
Cell c
6.0664
Å
α angle
73.16
°
β angle
68.42
°
γ angle
65.25
°

Composition

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

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.5062
eV/atom
Corrected total energy
-53.4816
eV
Raw total energy
-53.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
3.5192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

PmH5Pt ErH3Pt

Computed at

2025-02-02 05:00:51

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: agm007409749).

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 agm007409749
data_agm007409749
_cell_length_a     4.49834
_cell_length_b     5.42988
_cell_length_c     6.06637
_cell_angle_alpha  73.15908
_cell_angle_beta   68.42289
_cell_angle_gamma  65.25078
_cell_volume       123.50678
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  H1 H 0.95258 0.69612 0.39842 1.00000
  H2 H 0.03086 0.66628 0.80022 1.00000
  H3 H 0.04742 0.30388 0.60158 1.00000
  H4 H 0.50550 0.66490 0.80055 1.00000
  H5 H 0.49450 0.33510 0.19945 1.00000
  H6 H 0.53319 0.12084 0.81136 1.00000
  H7 H 0.46681 0.87916 0.18864 1.00000
  H8 H 0.96914 0.33372 0.19978 1.00000
  Pt1 Pt 0.74947 0.87109 0.62900 1.00000
  Pt2 Pt 0.25053 0.12891 0.37100 1.00000
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