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Pm5(Nd6Hg)2

Alexandria ALEX

Alex-ID: agm003372244 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(Nd6Hg)2
Alex-ID
agm003372244
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
641.52
ų
Cell a
9.4474
Å
Cell b
9.1590
Å
Cell c
8.6707
Å
α angle
93.07
°
β angle
90.00
°
γ angle
121.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Nd6Hg)2
Pm
5.00 · 26.3%
Nd
12.00 · 63.2%
Hg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-81.6041
eV
Raw total energy
-81.6041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4487
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pm2Nd Pm2Hg Nd

Computed at

2022-02-07 06:17:34.135120

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: agm003372244).

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 agm003372244
data_agm003372244
_cell_length_a     9.44739
_cell_length_b     9.15895
_cell_length_c     8.67069
_cell_angle_alpha  93.06921
_cell_angle_beta   90.00000
_cell_angle_gamma  121.04737
_cell_volume       641.52139
_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 0.23421 0.46842 0.58410 1.00000
  Pm2 Pm 0.31377 0.62755 0.99442 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.68623 0.37245 0.00558 1.00000
  Pm5 Pm 0.76579 0.53158 0.41590 1.00000
  Nd1 Nd 0.91976 0.83951 0.11666 1.00000
  Nd2 Nd 0.03509 0.70289 0.76463 1.00000
  Nd3 Nd 0.66780 0.70289 0.76463 1.00000
  Nd4 Nd 0.18409 0.75402 0.34086 1.00000
  Nd5 Nd 0.56993 0.75402 0.34086 1.00000
  Nd6 Nd 0.44454 0.88909 0.68972 1.00000
  Nd7 Nd 0.55546 0.11091 0.31028 1.00000
  Nd8 Nd 0.81591 0.24598 0.65914 1.00000
  Nd9 Nd 0.43007 0.24598 0.65914 1.00000
  Nd10 Nd 0.96491 0.29711 0.23537 1.00000
  Nd11 Nd 0.33220 0.29711 0.23537 1.00000
  Nd12 Nd 0.08024 0.16049 0.88334 1.00000
  Hg1 Hg 0.68639 0.00000 1.00000 1.00000
  Hg2 Hg 0.31361 0.00000 0.00000 1.00000
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