Navigation

HEAS Data Platform · Materials Science Database

Ca2SmYHg4

Alexandria ALEX

Alex-ID: agm034608938 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca2SmYHg4
Alex-ID
agm034608938
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
430.99
ų
Cell a
7.5606
Å
Cell b
7.5606
Å
Cell c
7.5397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmYHg4
Ca
4.00 · 25.0%
Sm
2.00 · 12.5%
Y
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.4962
eV/atom
Corrected total energy
-41.2075
eV
Raw total energy
-41.2075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

CaYHg2 CaSmHg2

Computed at

2024-10-03 05:02:06.603232

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: agm034608938).

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 agm034608938
data_agm034608938
_cell_length_a     7.56059
_cell_length_b     7.56059
_cell_length_c     7.53969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.98806
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.75282 0.75282 0.74345 1.00000
  Hg2 Hg 0.75282 0.75282 0.25655 1.00000
  Hg3 Hg 0.24718 0.24718 0.74345 1.00000
  Hg4 Hg 0.24718 0.24718 0.25655 1.00000
  Hg5 Hg 0.75282 0.24718 0.74345 1.00000
  Hg6 Hg 0.24718 0.75282 0.74345 1.00000
  Hg7 Hg 0.75282 0.24718 0.25655 1.00000
  Hg8 Hg 0.24718 0.75282 0.25655 1.00000
Get direct link