SmCr(H4Pt)2

Alexandria ALEX

Alex-ID: agm007299576 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

SmCr(H4Pt)2

Alex-ID

agm007299576

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

108.41

Å³

Cell a

4.3618

Cell b

4.3618

Cell c

6.5796

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmCr(H4Pt)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

Energy & Stability

Energy above hull

0.1641

eV/atom

Formation energy

-0.1874

eV/atom

Corrected total energy

-54.6895

Raw total energy

-54.6895

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.4339

Total magnetisation

2.7133

μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

SmH5Pt Sm(H3Pt)4 CrH Sm(HPt)3

Computed at

2024-02-08 20:38:33

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: agm007299576).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007299576
data_agm007299576
_cell_length_a     4.36180
_cell_length_b     4.36180
_cell_length_c     6.57963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.40840
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.65381 0.92857 0.81493 1.00000
  H2 H 0.07143 0.72524 0.81493 1.00000
  H3 H 0.27476 0.34619 0.81493 1.00000
  H4 H 0.34619 0.07143 0.18507 1.00000
  H5 H 0.92857 0.27476 0.18507 1.00000
  H6 H 0.72524 0.65381 0.18507 1.00000
  H7 H 0.33333 0.66667 0.46065 1.00000
  H8 H 0.66667 0.33333 0.53935 1.00000
  Pt1 Pt 0.33333 0.66667 0.20609 1.00000
  Pt2 Pt 0.66667 0.33333 0.79391 1.00000

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