Navigation

HEAS Data Platform · Materials Science Database

SmZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007294526 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
SmZn(CuH4)2
Alex-ID
agm007294526
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
109.75
ų
Cell a
4.4444
Å
Cell b
4.4444
Å
Cell c
6.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZn(CuH4)2
Sm
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-40.9142
eV
Raw total energy
-40.9142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_385_spg147

Decomposition

Zn8Cu5 SmH3 Cu CuH4

Computed at

2024-10-22 02:13:40.676146

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: agm007294526).

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 agm007294526
data_agm007294526
_cell_length_a     4.44445
_cell_length_b     4.44445
_cell_length_c     6.41587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.75421
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.76472 1.00000
  Cu2 Cu 0.66667 0.33333 0.23528 1.00000
  H1 H 0.29784 0.31306 0.18924 1.00000
  H2 H 0.01522 0.70216 0.18924 1.00000
  H3 H 0.68694 0.98478 0.18924 1.00000
  H4 H 0.70216 0.68694 0.81076 1.00000
  H5 H 0.98478 0.29784 0.81076 1.00000
  H6 H 0.31306 0.01522 0.81076 1.00000
  H7 H 0.33333 0.66667 0.51237 1.00000
  H8 H 0.66667 0.33333 0.48763 1.00000
Get direct link