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Sm2HgAuO5

Alexandria ALEX

Alex-ID: agm005145496 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2HgAuO5
Alex-ID
agm005145496
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
275.12
ų
Cell a
5.8299
Å
Cell b
6.8696
Å
Cell c
6.8696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HgAuO5
Sm
4.00 · 22.2%
Hg
2.00 · 11.1%
Au
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-2.2168
eV/atom
Corrected total energy
-115.6544
eV
Raw total energy
-108.6315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.0723
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Sm2HgO4 HgO SmAuO3 Au

Computed at

2023-01-17 15:38:49.146325

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: agm005145496).

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 agm005145496
data_agm005145496
_cell_length_a     5.82990
_cell_length_b     6.86959
_cell_length_c     6.86959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.12068
_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 0.67589 0.17589 1.00000
  Sm2 Sm 0.50000 0.17589 0.32411 1.00000
  Sm3 Sm 0.50000 0.82411 0.67589 1.00000
  Sm4 Sm 0.50000 0.32411 0.82411 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.26745 0.13123 0.63123 1.00000
  O4 O 0.26745 0.86877 0.36877 1.00000
  O5 O 0.26745 0.36877 0.13123 1.00000
  O6 O 0.26745 0.63123 0.86877 1.00000
  O7 O 0.73255 0.13123 0.63123 1.00000
  O8 O 0.73255 0.63123 0.86877 1.00000
  O9 O 0.73255 0.86877 0.36877 1.00000
  O10 O 0.73255 0.36877 0.13123 1.00000
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