Navigation

HEAS Data Platform · Materials Science Database

SmPa(CuH3)2

Alexandria ALEX

Alex-ID: agm007683201 · Space group: R-3m (#166)

Basic Information

Formula
SmPa(CuH3)2
Alex-ID
agm007683201
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.21
ų
Cell a
6.2898
Å
Cell b
6.2898
Å
Cell c
6.2898
Å
α angle
42.83
°
β angle
42.83
°
γ angle
42.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPa(CuH3)2
Sm
1.00 · 10.0%
Pa
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
-0.2156
eV/atom
Corrected total energy
-44.1362
eV
Raw total energy
-44.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6845
Total magnetisation
0.7812
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

SmH3 PaH3 Cu

Computed at

2024-10-21 22:57:28.618264

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: agm007683201).

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 agm007683201
data_agm007683201
_cell_length_a     6.28976
_cell_length_b     6.28976
_cell_length_c     6.28976
_cell_angle_alpha  42.83305
_cell_angle_beta   42.83305
_cell_angle_gamma  42.83305
_cell_volume       104.21249
_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 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.77789 0.77789 0.77789 1.00000
  Cu2 Cu 0.22211 0.22211 0.22211 1.00000
  H1 H 0.54830 0.54830 0.06851 1.00000
  H2 H 0.54830 0.06851 0.54830 1.00000
  H3 H 0.93149 0.45170 0.45170 1.00000
  H4 H 0.45170 0.45170 0.93149 1.00000
  H5 H 0.45170 0.93149 0.45170 1.00000
  H6 H 0.06851 0.54830 0.54830 1.00000
Get direct link