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CaPm2(SnHg)2

Alexandria ALEX

Alex-ID: agm004550140 · Space group: R-3m (#166)

Basic Information

Formula
CaPm2(SnHg)2
Alex-ID
agm004550140
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.90
ų
Cell a
5.0709
Å
Cell b
5.0709
Å
Cell c
9.6986
Å
α angle
74.85
°
β angle
74.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2(SnHg)2
Ca
1.00 · 14.3%
Pm
2.00 · 28.6%
Sn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2971
eV/atom
Formation energy
-0.3283
eV/atom
Corrected total energy
-22.5288
eV
Raw total energy
-22.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
6.7560
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

CaHg3 Ca3Hg4 PmSn

Computed at

2022-06-22 00:23:48.183020

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: agm004550140).

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 agm004550140
data_agm004550140
_cell_length_a     5.07090
_cell_length_b     5.07090
_cell_length_c     9.69855
_cell_angle_alpha  74.84533
_cell_angle_beta   74.84533
_cell_angle_gamma  60.00000
_cell_volume       205.90175
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.13116 0.13116 0.60652 1.00000
  Pm2 Pm 0.86884 0.86884 0.39348 1.00000
  Sn1 Sn 0.73521 0.73521 0.79436 1.00000
  Sn2 Sn 0.26479 0.26479 0.20564 1.00000
  Hg1 Hg 0.57213 0.57213 0.28360 1.00000
  Hg2 Hg 0.42787 0.42787 0.71640 1.00000
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