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Pm4Nd9Hg11

Alexandria ALEX

Alex-ID: agm005748639 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm4Nd9Hg11
Alex-ID
agm005748639
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
682.43
ų
Cell a
3.6643
Å
Cell b
14.1172
Å
Cell c
14.1172
Å
α angle
110.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd9Hg11
Pm
4.00 · 16.7%
Nd
9.00 · 37.5%
Hg
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.3559
eV/atom
Corrected total energy
-74.4646
eV
Raw total energy
-74.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.7887
Total magnetisation
1.3676
μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

Nd2Hg PmNd3Hg4 Pm2Hg

Computed at

2023-07-11 04:08:52.157685

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: agm005748639).

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 agm005748639
data_agm005748639
_cell_length_a     3.66427
_cell_length_b     14.11721
_cell_length_c     14.11722
_cell_angle_alpha  110.85455
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       682.43061
_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 0.50000 0.56844 0.74576 1.00000
  Pm2 Pm 0.50000 0.43156 0.25424 1.00000
  Pm3 Pm 0.50000 0.74576 0.56844 1.00000
  Pm4 Pm 0.50000 0.25424 0.43156 1.00000
  Nd1 Nd 0.50000 0.62115 0.14769 1.00000
  Nd2 Nd 0.50000 0.37885 0.85231 1.00000
  Nd3 Nd 0.50000 0.14769 0.62115 1.00000
  Nd4 Nd 0.50000 0.85231 0.37885 1.00000
  Nd5 Nd 0.50000 0.79439 0.97165 1.00000
  Nd6 Nd 0.50000 0.20561 0.02835 1.00000
  Nd7 Nd 0.50000 0.97165 0.79439 1.00000
  Nd8 Nd 0.50000 0.02835 0.20561 1.00000
  Nd9 Nd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.58846 0.94512 1.00000
  Hg2 Hg 0.00000 0.41154 0.05488 1.00000
  Hg3 Hg 0.00000 0.94512 0.58846 1.00000
  Hg4 Hg 0.00000 0.05488 0.41154 1.00000
  Hg5 Hg 0.00000 0.63317 0.36683 1.00000
  Hg6 Hg 0.00000 0.36683 0.63317 1.00000
  Hg7 Hg 0.00000 0.82468 0.17532 1.00000
  Hg8 Hg 0.00000 0.17532 0.82468 1.00000
  Hg9 Hg 0.00000 0.00000 0.00000 1.00000
  Hg10 Hg 0.00000 0.76529 0.76529 1.00000
  Hg11 Hg 0.00000 0.23471 0.23471 1.00000
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