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Sm2Er3Hg4

Alexandria ALEX

Alex-ID: agm003336613 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Sm2Er3Hg4
Alex-ID
agm003336613
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
501.33
ų
Cell a
6.9523
Å
Cell b
8.0972
Å
Cell c
9.5598
Å
α angle
90.00
°
β angle
111.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er3Hg4
Sm
4.00 · 22.2%
Er
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.3210
eV/atom
Corrected total energy
-54.9370
eV
Raw total energy
-54.9370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9162
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Er2Hg SmErHg2 SmHg

Computed at

2022-01-30 04:46:18.712615

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: agm003336613).

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 agm003336613
data_agm003336613
_cell_length_a     6.95231
_cell_length_b     8.09723
_cell_length_c     9.55984
_cell_angle_alpha  90.00000
_cell_angle_beta   111.32270
_cell_angle_gamma  90.00000
_cell_volume       501.32718
_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
  Sm1 Sm 0.09566 0.59020 0.19133 1.00000
  Sm2 Sm 0.90434 0.40980 0.80867 1.00000
  Sm3 Sm 0.40434 0.09020 0.80867 1.00000
  Sm4 Sm 0.59566 0.90980 0.19133 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.51160 0.75000 0.52319 1.00000
  Er4 Er 0.98840 0.25000 0.47681 1.00000
  Er5 Er 0.48840 0.25000 0.47681 1.00000
  Er6 Er 0.01160 0.75000 0.52319 1.00000
  Hg1 Hg 0.68426 0.75000 0.86852 1.00000
  Hg2 Hg 0.81574 0.25000 0.13148 1.00000
  Hg3 Hg 0.31574 0.25000 0.13148 1.00000
  Hg4 Hg 0.18426 0.75000 0.86852 1.00000
  Hg5 Hg 0.16803 0.97008 0.33607 1.00000
  Hg6 Hg 0.83197 0.02992 0.66393 1.00000
  Hg7 Hg 0.33197 0.47008 0.66393 1.00000
  Hg8 Hg 0.66803 0.52992 0.33607 1.00000
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