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PmTm3Hg4

Alexandria ALEX

Alex-ID: agm044375092 · Space group: P4/mmm (#123)

Basic Information

Formula
PmTm3Hg4
Alex-ID
agm044375092
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.27
ų
Cell a
5.2022
Å
Cell b
5.2022
Å
Cell c
7.5480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm3Hg4
Pm
1.00 · 12.5%
Tm
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4425
eV/atom
Corrected total energy
-23.1491
eV
Raw total energy
-23.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
6.3576
Total magnetisation
0.3780
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

PmTmHg2 TmHg

Computed at

2025-02-06 08:14:10

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: agm044375092).

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 agm044375092
data_agm044375092
_cell_length_a     5.20224
_cell_length_b     5.20224
_cell_length_c     7.54796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.27277
_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 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.73895 1.00000
  Hg2 Hg 0.00000 0.50000 0.26105 1.00000
  Hg3 Hg 0.50000 0.00000 0.26105 1.00000
  Hg4 Hg 0.50000 0.00000 0.73895 1.00000
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