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LaPm3Hg

Alexandria ALEX

Alex-ID: agm005776409 · Space group: C2/m (#12)

Basic Information

Formula
LaPm3Hg
Alex-ID
agm005776409
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.22
ų
Cell a
3.7339
Å
Cell b
5.7168
Å
Cell c
15.2570
Å
α angle
89.73
°
β angle
97.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Hg
La
2.00 · 20.0%
Pm
6.00 · 60.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-40.6498
eV
Raw total energy
-40.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
12.8357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

LaPm Pm2Hg

Computed at

2023-07-04 13:46:45.884132

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: agm005776409).

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 agm005776409
data_agm005776409
_cell_length_a     3.73389
_cell_length_b     5.71679
_cell_length_c     15.25696
_cell_angle_alpha  89.72547
_cell_angle_beta   97.02871
_cell_angle_gamma  90.00000
_cell_volume       323.22131
_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 0.73370 0.75146 0.46739 1.00000
  La2 La 0.26630 0.24854 0.53261 1.00000
  Pm1 Pm 0.04748 0.26904 0.09496 1.00000
  Pm2 Pm 0.95252 0.73096 0.90504 1.00000
  Pm3 Pm 0.34220 0.74849 0.68440 1.00000
  Pm4 Pm 0.65780 0.25151 0.31560 1.00000
  Pm5 Pm 0.12626 0.75545 0.25251 1.00000
  Pm6 Pm 0.87374 0.24455 0.74749 1.00000
  Hg1 Hg 0.54054 0.78005 0.08109 1.00000
  Hg2 Hg 0.45946 0.21995 0.91891 1.00000
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