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Pm3ErHg

Alexandria ALEX

Alex-ID: agm005776641 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ErHg
Alex-ID
agm005776641
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.97
ų
Cell a
3.6057
Å
Cell b
8.2818
Å
Cell c
11.1976
Å
α angle
105.94
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErHg
Pm
6.00 · 60.0%
Er
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-39.0510
eV
Raw total energy
-39.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
13.8926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

Pm2Hg Er2Hg Pm

Computed at

2023-07-05 11:56:00.595955

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: agm005776641).

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 agm005776641
data_agm005776641
_cell_length_a     3.60566
_cell_length_b     8.28184
_cell_length_c     11.19755
_cell_angle_alpha  105.94405
_cell_angle_beta   99.26505
_cell_angle_gamma  90.00000
_cell_volume       316.97276
_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 0.01345 0.24523 0.02690 1.00000
  Pm2 Pm 0.98655 0.75477 0.97310 1.00000
  Pm3 Pm 0.38012 0.95634 0.76024 1.00000
  Pm4 Pm 0.61988 0.04366 0.23976 1.00000
  Pm5 Pm 0.17472 0.45127 0.34944 1.00000
  Pm6 Pm 0.82528 0.54873 0.65056 1.00000
  Er1 Er 0.73488 0.82216 0.46976 1.00000
  Er2 Er 0.26512 0.17784 0.53024 1.00000
  Hg1 Hg 0.58309 0.61283 0.16617 1.00000
  Hg2 Hg 0.41691 0.38717 0.83383 1.00000
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