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SrCd2HgH

Alexandria ALEX

Alex-ID: agm007287412 · Space group: Cmcm (#63)

Basic Information

Formula
SrCd2HgH
Alex-ID
agm007287412
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.12
ų
Cell a
7.1304
Å
Cell b
7.1304
Å
Cell c
8.6331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCd2HgH
Sr
2.00 · 20.0%
Cd
4.00 · 40.0%
Hg
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-16.1293
eV
Raw total energy
-16.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
2.6161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

SrCd11 SrHg3 SrH2 Hg

Computed at

2024-05-29 10:49:22.488989

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: agm007287412).

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 agm007287412
data_agm007287412
_cell_length_a     7.13041
_cell_length_b     7.13041
_cell_length_c     8.63306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.14309
_cell_volume       225.12452
_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
  Sr1 Sr 0.53007 0.46993 0.25000 1.00000
  Sr2 Sr 0.46993 0.53007 0.75000 1.00000
  Cd1 Cd 0.84727 0.15273 0.05904 1.00000
  Cd2 Cd 0.15273 0.84727 0.94096 1.00000
  Cd3 Cd 0.84727 0.15273 0.44096 1.00000
  Cd4 Cd 0.15273 0.84727 0.55904 1.00000
  Hg1 Hg 0.23310 0.76690 0.25000 1.00000
  Hg2 Hg 0.76690 0.23310 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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