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CaSm5Hg6

Alexandria ALEX

Alex-ID: agm065572930 · Space group: Immm (#71)

Basic Information

Formula
CaSm5Hg6
Alex-ID
agm065572930
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.22
ų
Cell a
9.2778
Å
Cell b
9.2778
Å
Cell c
9.2778
Å
α angle
146.39
°
β angle
131.67
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm5Hg6
Ca
1.00 · 8.3%
Sm
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.4595
eV/atom
Corrected total energy
-33.2991
eV
Raw total energy
-33.2991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.3238
Total magnetisation
0.8530
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CaSm3Hg4 SmHg

Computed at

2024-09-13 11:09:21.374812

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: agm065572930).

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 agm065572930
data_agm065572930
_cell_length_a     9.27781
_cell_length_b     9.27781
_cell_length_c     9.27781
_cell_angle_alpha  146.38587
_cell_angle_beta   131.66567
_cell_angle_gamma  60.16079
_cell_volume       327.22447
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.83737 0.83737 0.00000 1.00000
  Sm2 Sm 0.66840 0.16840 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.33160 0.83160 0.50000 1.00000
  Sm5 Sm 0.16263 0.16263 0.00000 1.00000
  Hg1 Hg 0.41966 0.66764 0.75201 1.00000
  Hg2 Hg 0.91563 0.66764 0.24799 1.00000
  Hg3 Hg 0.25430 0.00000 0.25430 1.00000
  Hg4 Hg 0.74570 0.00000 0.74570 1.00000
  Hg5 Hg 0.08437 0.33236 0.75201 1.00000
  Hg6 Hg 0.58034 0.33236 0.24799 1.00000
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