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Pm2Tm3Hg4

Alexandria ALEX

Alex-ID: agm003336645 · Space group: Cmce (#64)

Basic Information

Formula
Pm2Tm3Hg4
Alex-ID
agm003336645
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
499.05
ų
Cell a
6.9376
Å
Cell b
8.1104
Å
Cell c
9.5236
Å
α angle
90.00
°
β angle
111.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm3Hg4
Pm
4.00 · 22.2%
Tm
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.3293
eV/atom
Corrected total energy
-54.6461
eV
Raw total energy
-54.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6018
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

PmTmHg2 Tm2Hg PmHg

Computed at

2022-01-30 00:40:38.913267

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: agm003336645).

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 agm003336645
data_agm003336645
_cell_length_a     6.93758
_cell_length_b     8.11042
_cell_length_c     9.52360
_cell_angle_alpha  90.00000
_cell_angle_beta   111.36025
_cell_angle_gamma  90.00000
_cell_volume       499.05259
_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 0.09579 0.59140 0.19158 1.00000
  Pm2 Pm 0.90421 0.40860 0.80842 1.00000
  Pm3 Pm 0.40421 0.09140 0.80842 1.00000
  Pm4 Pm 0.59579 0.90860 0.19158 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.51153 0.75000 0.52307 1.00000
  Tm4 Tm 0.98847 0.25000 0.47693 1.00000
  Tm5 Tm 0.48847 0.25000 0.47693 1.00000
  Tm6 Tm 0.01153 0.75000 0.52307 1.00000
  Hg1 Hg 0.68432 0.75000 0.86865 1.00000
  Hg2 Hg 0.81568 0.25000 0.13135 1.00000
  Hg3 Hg 0.31568 0.25000 0.13135 1.00000
  Hg4 Hg 0.18432 0.75000 0.86865 1.00000
  Hg5 Hg 0.16872 0.97135 0.33743 1.00000
  Hg6 Hg 0.83128 0.02865 0.66257 1.00000
  Hg7 Hg 0.33128 0.47135 0.66257 1.00000
  Hg8 Hg 0.66872 0.52865 0.33743 1.00000
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