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SmMg(CuH3)2

Alexandria ALEX

Alex-ID: agm007668796 · Space group: P-1 (#2)

Basic Information

Formula
SmMg(CuH3)2
Alex-ID
agm007668796
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.40
ų
Cell a
3.9829
Å
Cell b
4.4306
Å
Cell c
6.5889
Å
α angle
91.68
°
β angle
104.83
°
γ angle
104.26
°

Composition

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

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.1980
eV/atom
Corrected total energy
-36.0560
eV
Raw total energy
-36.0560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_30_spg2

Decomposition

MgH6 SmH3 MgH2 Cu

Computed at

2024-10-15 10:32:04.134946

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: agm007668796).

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 agm007668796
data_agm007668796
_cell_length_a     3.98290
_cell_length_b     4.43062
_cell_length_c     6.58894
_cell_angle_alpha  91.68280
_cell_angle_beta   104.83349
_cell_angle_gamma  104.26233
_cell_volume       108.40238
_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 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.09241 0.54102 0.71188 1.00000
  Cu2 Cu 0.90759 0.45898 0.28812 1.00000
  H1 H 0.44421 0.81731 0.83031 1.00000
  H2 H 0.82220 0.31240 0.81692 1.00000
  H3 H 0.88702 0.70416 0.49037 1.00000
  H4 H 0.55579 0.18269 0.16969 1.00000
  H5 H 0.17780 0.68760 0.18308 1.00000
  H6 H 0.11298 0.29584 0.50963 1.00000
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