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ErTm2ScHg4

Alexandria ALEX

Alex-ID: agm047241920 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErTm2ScHg4
Alex-ID
agm047241920
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
386.65
ų
Cell a
7.2779
Å
Cell b
7.2779
Å
Cell c
7.2996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2ScHg4
Er
2.00 · 12.5%
Tm
4.00 · 25.0%
Sc
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.4292
eV/atom
Corrected total energy
-49.4291
eV
Raw total energy
-49.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.5089
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TmSc5Hg6 ErTm2Hg3 Er2TmHg3

Computed at

2024-12-06 04:54:48

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: agm047241920).

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 agm047241920
data_agm047241920
_cell_length_a     7.27790
_cell_length_b     7.27790
_cell_length_c     7.29964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.64552
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.25112 0.25112 0.25672 1.00000
  Hg2 Hg 0.25112 0.25112 0.74328 1.00000
  Hg3 Hg 0.74888 0.74888 0.25672 1.00000
  Hg4 Hg 0.74888 0.74888 0.74328 1.00000
  Hg5 Hg 0.74888 0.25112 0.25672 1.00000
  Hg6 Hg 0.25112 0.74888 0.25672 1.00000
  Hg7 Hg 0.74888 0.25112 0.74328 1.00000
  Hg8 Hg 0.25112 0.74888 0.74328 1.00000
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