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Pm3Er2Hg3

Alexandria ALEX

Alex-ID: agm003329318 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm3Er2Hg3
Alex-ID
agm003329318
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.46
ų
Cell a
3.7518
Å
Cell b
5.4291
Å
Cell c
11.6444
Å
α angle
103.48
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er2Hg3
Pm
3.00 · 37.5%
Er
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.3332
eV/atom
Corrected total energy
-27.1263
eV
Raw total energy
-27.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
10.4497
Total magnetisation
0.7985
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Pm2Hg Er2Hg PmHg

Computed at

2022-01-22 22:56:18.829925

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: agm003329318).

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 agm003329318
data_agm003329318
_cell_length_a     3.75176
_cell_length_b     5.42910
_cell_length_c     11.64438
_cell_angle_alpha  103.48088
_cell_angle_beta   99.27061
_cell_angle_gamma  90.00000
_cell_volume       227.45877
_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 0.62279 0.62279 0.24557 1.00000
  Pm2 Pm 0.37721 0.37721 0.75443 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.73361 0.23361 0.46722 1.00000
  Er2 Er 0.26639 0.76639 0.53278 1.00000
  Hg1 Hg 0.12316 0.12316 0.24633 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.87684 0.87684 0.75367 1.00000
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