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PmEr(ScHg2)2

Alexandria ALEX

Alex-ID: agm030756802 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmEr(ScHg2)2
Alex-ID
agm030756802
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
385.73
ų
Cell a
7.2283
Å
Cell b
7.2283
Å
Cell c
7.3825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr(ScHg2)2
Pm
2.00 · 12.5%
Er
2.00 · 12.5%
Sc
4.00 · 25.0%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-53.4351
eV
Raw total energy
-53.4351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3722
Total magnetisation
1.0342
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PmErHg2 ScHg

Computed at

2025-04-01 18:48:14

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: agm030756802).

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 agm030756802
data_agm030756802
_cell_length_a     7.22833
_cell_length_b     7.22833
_cell_length_c     7.38254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.72807
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74147 0.74147 0.76819 1.00000
  Hg2 Hg 0.74147 0.74147 0.23181 1.00000
  Hg3 Hg 0.25853 0.25853 0.76819 1.00000
  Hg4 Hg 0.25853 0.25853 0.23181 1.00000
  Hg5 Hg 0.74147 0.25853 0.76819 1.00000
  Hg6 Hg 0.25853 0.74147 0.76819 1.00000
  Hg7 Hg 0.74147 0.25853 0.23181 1.00000
  Hg8 Hg 0.25853 0.74147 0.23181 1.00000
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