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Pm(NdI3)2

Alexandria ALEX

Alex-ID: agm005758188 · Space group: C2/m (#12)

Basic Information

Formula
Pm(NdI3)2
Alex-ID
agm005758188
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.24
ų
Cell a
4.2255
Å
Cell b
9.5720
Å
Cell c
10.4108
Å
α angle
111.54
°
β angle
101.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdI3)2
Pm
1.00 · 11.1%
Nd
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-1.2897
eV/atom
Corrected total energy
-35.2036
eV
Raw total energy
-35.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

NdI2 PmI2

Computed at

2023-07-07 11:54:49.500078

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: agm005758188).

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 agm005758188
data_agm005758188
_cell_length_a     4.22548
_cell_length_b     9.57205
_cell_length_c     10.41076
_cell_angle_alpha  111.53928
_cell_angle_beta   101.70883
_cell_angle_gamma  90.00000
_cell_volume       382.23790
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.82690 0.65055 0.65379 1.00000
  Nd2 Nd 0.17310 0.34945 0.34621 1.00000
  I1 I 0.33478 0.90998 0.66956 1.00000
  I2 I 0.00209 0.24735 0.00418 1.00000
  I3 I 0.66318 0.58899 0.32636 1.00000
  I4 I 0.99791 0.75265 0.99582 1.00000
  I5 I 0.66522 0.09002 0.33044 1.00000
  I6 I 0.33682 0.41101 0.67364 1.00000
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