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PmEr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709746 · Space group: C2/c (#15)

Basic Information

Formula
PmEr(H3Pt)2
Alex-ID
agm007709746
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.20
ų
Cell a
6.1141
Å
Cell b
6.1141
Å
Cell c
6.3638
Å
α angle
77.55
°
β angle
77.55
°
γ angle
102.36
°

Composition

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

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.6641
eV/atom
Corrected total energy
-95.1381
eV
Raw total energy
-95.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.2285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

PmH3Pt PmH5Pt ErH3 ErPt3

Computed at

2024-05-09 21:33:30.121557

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: agm007709746).

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 agm007709746
data_agm007709746
_cell_length_a     6.11405
_cell_length_b     6.11405
_cell_length_c     6.36384
_cell_angle_alpha  77.55205
_cell_angle_beta   77.55205
_cell_angle_gamma  102.36233
_cell_volume       218.20472
_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 0.84304 0.15696 0.75000 1.00000
  Pm2 Pm 0.15696 0.84304 0.25000 1.00000
  Er1 Er 0.41036 0.58964 0.75000 1.00000
  Er2 Er 0.58964 0.41036 0.25000 1.00000
  H1 H 0.44048 0.91697 0.87726 1.00000
  H2 H 0.08303 0.55952 0.62274 1.00000
  H3 H 0.55952 0.08303 0.12274 1.00000
  H4 H 0.91697 0.44048 0.37726 1.00000
  H5 H 0.16756 0.20920 0.97190 1.00000
  H6 H 0.79080 0.83244 0.52810 1.00000
  H7 H 0.83244 0.79080 0.02810 1.00000
  H8 H 0.20920 0.16756 0.47190 1.00000
  H9 H 0.54848 0.31855 0.61736 1.00000
  H10 H 0.68145 0.45152 0.88264 1.00000
  H11 H 0.45152 0.68145 0.38264 1.00000
  H12 H 0.31855 0.54848 0.11736 1.00000
  Pt1 Pt 0.05907 0.32757 0.17565 1.00000
  Pt2 Pt 0.67243 0.94093 0.32435 1.00000
  Pt3 Pt 0.94093 0.67243 0.82435 1.00000
  Pt4 Pt 0.32757 0.05907 0.67565 1.00000
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