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Pm2SmTmHg4

Alexandria ALEX

Alex-ID: agm044147366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2SmTmHg4
Alex-ID
agm044147366
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
430.80
ų
Cell a
7.5271
Å
Cell b
7.5271
Å
Cell c
7.6038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmTmHg4
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Tm
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.4393
eV/atom
Corrected total energy
-47.3092
eV
Raw total energy
-47.3092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
17.3875
Total magnetisation
2.5244
μB

Additional Information

Prototype ID

ABC2D4_888_spg123

Decomposition

SmTmHg2 PmTmHg2 Pm3SmHg4

Computed at

2025-02-21 22:42:11

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: agm044147366).

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 agm044147366
data_agm044147366
_cell_length_a     7.52705
_cell_length_b     7.52705
_cell_length_c     7.60376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.80303
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74864 0.74864 0.23898 1.00000
  Hg2 Hg 0.25136 0.25136 0.23898 1.00000
  Hg3 Hg 0.74864 0.74864 0.76102 1.00000
  Hg4 Hg 0.25136 0.25136 0.76102 1.00000
  Hg5 Hg 0.25136 0.74864 0.23898 1.00000
  Hg6 Hg 0.25136 0.74864 0.76102 1.00000
  Hg7 Hg 0.74864 0.25136 0.23898 1.00000
  Hg8 Hg 0.74864 0.25136 0.76102 1.00000
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