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Sm8HgP4

Alexandria ALEX

Alex-ID: agm097811207 · Space group: Pm (#6)

Basic Information

Formula
Sm8HgP4
Alex-ID
agm097811207
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
334.63
ų
Cell a
3.9681
Å
Cell b
10.6866
Å
Cell c
8.2305
Å
α angle
73.50
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8HgP4
Sm
8.00 · 61.5%
Hg
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.9497
eV/atom
Corrected total energy
-72.1353
eV
Raw total energy
-72.1353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
11.9050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1299_spg6

Decomposition

Sm6P5 Sm2Hg Sm

Computed at

2025-06-18 04:24:14

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: agm097811207).

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 agm097811207
data_agm097811207
_cell_length_a     3.96805
_cell_length_b     10.68658
_cell_length_c     8.23048
_cell_angle_alpha  73.49533
_cell_angle_beta   90.00625
_cell_angle_gamma  89.99535
_cell_volume       334.63221
_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 0.19243 0.46257 0.93355 1.00000
  Sm2 Sm 0.19242 0.69921 0.21693 1.00000
  Sm3 Sm 0.69231 0.57926 0.58193 1.00000
  Sm4 Sm 0.19231 0.07951 0.57898 1.00000
  Sm5 Sm 0.69219 0.94650 0.27625 1.00000
  Sm6 Sm 0.69224 0.35718 0.35990 1.00000
  Sm7 Sm 0.69235 0.18218 0.86033 1.00000
  Sm8 Sm 0.69229 0.81561 0.80958 1.00000
  Hg1 Hg 0.19224 0.19336 0.18746 1.00000
  P1 P 0.19233 0.95193 0.95725 1.00000
  P2 P 0.69244 0.58105 0.07295 1.00000
  P3 P 0.19225 0.34993 0.63498 1.00000
  P4 P 0.19221 0.80171 0.52991 1.00000
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