Sm(CuH4)3

Alexandria ALEX

Alex-ID: agm007306871 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sm(CuH4)3

Alex-ID

agm007306871

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

291.22

Å³

Cell a

8.4509

Cell b

5.6474

Cell c

7.4085

α angle

65.28

β angle

65.13

γ angle

81.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm(CuH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0885

eV/atom

Formation energy

-0.0975

eV/atom

Corrected total energy

-115.2815

Raw total energy

-115.2815

Electronic Structure

Indirect band gap

1.3762

Direct band gap

1.4015

DOS at Fermi level

-0.0009

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_370_spg1

Decomposition

CuH4 SmH3 Cu

Computed at

2024-02-10 12:18:26

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: agm007306871).

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 agm007306871
data_agm007306871
_cell_length_a     8.45091
_cell_length_b     5.64738
_cell_length_c     7.40850
_cell_angle_alpha  65.28125
_cell_angle_beta   65.12811
_cell_angle_gamma  81.48194
_cell_volume       291.22252
_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 0.06390 0.78004 0.99816 1.00000
  Sm2 Sm 0.55813 0.30893 0.49509 1.00000
  Cu1 Cu 0.71831 0.85460 0.36254 1.00000
  Cu2 Cu 0.05481 0.69944 0.58872 1.00000
  Cu3 Cu 0.96768 0.13545 0.29089 1.00000
  Cu4 Cu 0.34803 0.74721 0.57776 1.00000
  Cu5 Cu 0.89448 0.44035 0.51847 1.00000
  Cu6 Cu 0.17218 0.32290 0.84360 1.00000
  H1 H 0.29274 0.74470 0.12668 1.00000
  H2 H 0.39699 0.65134 0.38472 1.00000
  H3 H 0.33129 0.67787 0.04637 1.00000
  H4 H 0.93048 0.78449 0.44531 1.00000
  H5 H 0.52232 0.90329 0.52526 1.00000
  H6 H 0.64362 0.44833 0.09290 1.00000
  H7 H 0.76684 0.66072 0.24202 1.00000
  H8 H 0.31896 0.35998 0.36635 1.00000
  H9 H 0.58079 0.55460 0.11590 1.00000
  H10 H 0.78262 0.16786 0.24952 1.00000
  H11 H 0.04160 0.37776 0.31192 1.00000
  H12 H 0.80337 0.90168 0.93482 1.00000
  H13 H 0.86568 0.93508 0.81412 1.00000
  H14 H 0.50392 0.18181 0.01235 1.00000
  H15 H 0.29090 0.10165 0.75728 1.00000
  H16 H 0.14770 0.90479 0.62122 1.00000
  H17 H 0.69648 0.35148 0.67807 1.00000
  H18 H 0.58085 0.87827 0.76839 1.00000
  H19 H 0.60495 0.96764 0.80782 1.00000
  H20 H 0.12772 0.08591 0.08733 1.00000
  H21 H 0.29605 0.53565 0.84151 1.00000
  H22 H 0.33362 0.22004 0.37277 1.00000
  H23 H 0.01517 0.37753 0.72889 1.00000
  H24 H 0.47286 0.06364 0.11826 1.00000

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