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LaPm3Hg2

Alexandria ALEX

Alex-ID: agm003423950 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPm3Hg2
Alex-ID
agm003423950
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
181.38
ų
Cell a
3.7847
Å
Cell b
3.7847
Å
Cell c
12.6627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Hg2
La
1.00 · 16.7%
Pm
3.00 · 50.0%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.2971
eV/atom
Corrected total energy
-21.6838
eV
Raw total energy
-21.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.7112
Total magnetisation
0.3544
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pm2Hg La2Hg

Computed at

2022-02-22 22:27:19.385786

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: agm003423950).

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 agm003423950
data_agm003423950
_cell_length_a     3.78467
_cell_length_b     3.78467
_cell_length_c     12.66268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.37646
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.69860 1.00000
  Pm3 Pm 0.00000 0.00000 0.30140 1.00000
  Hg1 Hg 0.50000 0.50000 0.84638 1.00000
  Hg2 Hg 0.50000 0.50000 0.15362 1.00000
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