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CaSm2Hg3

Alexandria ALEX

Alex-ID: agm020797276 · Space group: Cmmm (#65)

Basic Information

Formula
CaSm2Hg3
Alex-ID
agm020797276
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
327.64
ų
Cell a
12.0338
Å
Cell b
12.0338
Å
Cell c
3.7787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm2Hg3
Ca
2.00 · 16.7%
Sm
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.4782
eV/atom
Corrected total energy
-30.8019
eV
Raw total energy
-30.8019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
9.8721
Total magnetisation
0.4100
μB

Additional Information

Prototype ID

AB2C3_1147_spg11

Decomposition

CaSm2Hg3

Computed at

2024-09-25 17:48:00.560133

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: agm020797276).

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 agm020797276
data_agm020797276
_cell_length_a     12.03381
_cell_length_b     12.03381
_cell_length_c     3.77872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.21910
_cell_volume       327.64401
_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 0.41788 0.58212 0.00000 1.00000
  Ca2 Ca 0.58212 0.41788 0.00000 1.00000
  Sm1 Sm 0.25268 0.74732 0.00000 1.00000
  Sm2 Sm 0.74732 0.25268 0.00000 1.00000
  Sm3 Sm 0.08451 0.91549 0.00000 1.00000
  Sm4 Sm 0.91549 0.08451 0.00000 1.00000
  Hg1 Hg 0.76021 0.76021 0.50000 1.00000
  Hg2 Hg 0.23979 0.23979 0.50000 1.00000
  Hg3 Hg 0.58654 0.92019 0.50000 1.00000
  Hg4 Hg 0.41346 0.07981 0.50000 1.00000
  Hg5 Hg 0.07981 0.41346 0.50000 1.00000
  Hg6 Hg 0.92019 0.58654 0.50000 1.00000
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