Navigation

HEAS Data Platform · Materials Science Database

SmHf2(CuH4)3

Alexandria ALEX

Alex-ID: agm006602452 · Space group: R-3m (#166)

Basic Information

Formula
SmHf2(CuH4)3
Alex-ID
agm006602452
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.88
ų
Cell a
6.0830
Å
Cell b
6.0830
Å
Cell c
6.0830
Å
α angle
58.28
°
β angle
58.28
°
γ angle
58.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHf2(CuH4)3
Sm
1.00 · 5.6%
Hf
2.00 · 11.1%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2720
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-77.8109
eV
Raw total energy
-77.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1814
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D12_142_spg5

Decomposition

Hf4H15 SmH3 Cu CuH4

Computed at

2024-10-14 11:52:18.404016

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: agm006602452).

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 agm006602452
data_agm006602452
_cell_length_a     6.08297
_cell_length_b     6.08297
_cell_length_c     6.08297
_cell_angle_alpha  58.27754
_cell_angle_beta   58.27754
_cell_angle_gamma  58.27754
_cell_volume       152.87994
_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 0.00000 1.00000
  Hf1 Hf 0.39501 0.39501 0.39501 1.00000
  Hf2 Hf 0.60499 0.60499 0.60499 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.73297 0.17581 0.73297 1.00000
  H2 H 0.17468 0.53656 0.17468 1.00000
  H3 H 0.53656 0.17468 0.17468 1.00000
  H4 H 0.17581 0.73297 0.73297 1.00000
  H5 H 0.17468 0.17468 0.53656 1.00000
  H6 H 0.73297 0.73297 0.17581 1.00000
  H7 H 0.26703 0.82419 0.26703 1.00000
  H8 H 0.82532 0.46344 0.82532 1.00000
  H9 H 0.46344 0.82532 0.82532 1.00000
  H10 H 0.82419 0.26703 0.26703 1.00000
  H11 H 0.82532 0.82532 0.46344 1.00000
  H12 H 0.26703 0.26703 0.82419 1.00000
Get direct link