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Pm3YHg7

Alexandria ALEX

Alex-ID: agm005993305 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pm3YHg7
Alex-ID
agm005993305
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
590.65
ų
Cell a
3.9495
Å
Cell b
12.6682
Å
Cell c
11.9511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YHg7
Pm
6.00 · 27.3%
Y
2.00 · 9.1%
Hg
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.3406
eV/atom
Corrected total energy
-53.9760
eV
Raw total energy
-53.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
14.0832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_166_spg63

Decomposition

Y3Hg4 PmHg2 Pm3Hg5

Computed at

2023-08-13 04:44:53.921629

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: agm005993305).

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 agm005993305
data_agm005993305
_cell_length_a     3.94953
_cell_length_b     12.66821
_cell_length_c     11.95110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.96804
_cell_volume       590.64527
_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 0.07777 0.15553 0.42866 1.00000
  Pm2 Pm 0.92223 0.84447 0.57134 1.00000
  Pm3 Pm 0.24192 0.48385 0.75000 1.00000
  Pm4 Pm 0.75808 0.51615 0.25000 1.00000
  Pm5 Pm 0.07777 0.15553 0.07134 1.00000
  Pm6 Pm 0.92223 0.84447 0.92866 1.00000
  Y1 Y 0.90561 0.81122 0.25000 1.00000
  Y2 Y 0.09439 0.18878 0.75000 1.00000
  Hg1 Hg 0.36794 0.73588 0.75000 1.00000
  Hg2 Hg 0.63206 0.26412 0.25000 1.00000
  Hg3 Hg 0.47687 0.95375 0.38283 1.00000
  Hg4 Hg 0.52313 0.04625 0.61717 1.00000
  Hg5 Hg 0.52313 0.04625 0.88283 1.00000
  Hg6 Hg 0.47687 0.95375 0.11717 1.00000
  Hg7 Hg 0.34221 0.68442 0.40251 1.00000
  Hg8 Hg 0.65779 0.31558 0.59749 1.00000
  Hg9 Hg 0.20825 0.41651 0.43221 1.00000
  Hg10 Hg 0.79175 0.58349 0.56779 1.00000
  Hg11 Hg 0.79175 0.58349 0.93221 1.00000
  Hg12 Hg 0.20825 0.41651 0.06779 1.00000
  Hg13 Hg 0.34221 0.68442 0.09749 1.00000
  Hg14 Hg 0.65779 0.31558 0.90251 1.00000
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