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Sm4ErHg2

Alexandria ALEX

Alex-ID: agm003460329 · Space group: P1 (#1)

Basic Information

Formula
Sm4ErHg2
Alex-ID
agm003460329
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
427.03
ų
Cell a
8.9776
Å
Cell b
8.6938
Å
Cell c
8.7242
Å
α angle
136.87
°
β angle
108.11
°
γ angle
86.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ErHg2
Sm
8.00 · 57.1%
Er
2.00 · 14.3%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1983
eV/atom
Formation energy
-0.0781
eV/atom
Corrected total energy
-49.4509
eV
Raw total energy
-49.4509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.8316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1539_spg1

Decomposition

Sm2Hg Er2Hg Sm

Computed at

2022-02-20 01:30:49.157659

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: agm003460329).

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 agm003460329
data_agm003460329
_cell_length_a     8.97756
_cell_length_b     8.69379
_cell_length_c     8.72420
_cell_angle_alpha  136.86544
_cell_angle_beta   108.11481
_cell_angle_gamma  86.75105
_cell_volume       427.02639
_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 0.89513 0.19022 0.24353 1.00000
  Sm2 Sm 0.35955 0.59389 0.03627 1.00000
  Sm3 Sm 0.89435 0.61099 0.80987 1.00000
  Sm4 Sm 0.77070 0.93743 0.67196 1.00000
  Sm5 Sm 0.32166 0.10796 0.30127 1.00000
  Sm6 Sm 0.34580 0.00440 0.64662 1.00000
  Sm7 Sm 0.52251 0.72784 0.77510 1.00000
  Sm8 Sm 0.92005 0.63380 0.22215 1.00000
  Er1 Er 0.14628 0.70726 0.67535 1.00000
  Er2 Er 0.19266 0.32467 0.12028 1.00000
  Hg1 Hg 0.60551 0.34895 0.77614 1.00000
  Hg2 Hg 0.67548 0.98423 0.31221 1.00000
  Hg3 Hg 0.57035 0.38453 0.24877 1.00000
  Hg4 Hg 0.02996 0.19382 0.66050 1.00000
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