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PmNdCoI

Alexandria ALEX

Alex-ID: agm005201553 · Space group: R3m (#160)

Basic Information

Formula
PmNdCoI
Alex-ID
agm005201553
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
115.06
ų
Cell a
4.0467
Å
Cell b
4.0450
Å
Cell c
8.4446
Å
α angle
89.97
°
β angle
103.84
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdCoI
Pm
1.00 · 25.0%
Nd
1.00 · 25.0%
Co
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.5618
eV/atom
Corrected total energy
-20.4440
eV
Raw total energy
-20.4440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1983
eV
DOS at Fermi level
1.0559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Pm2Nd Nd12Co2I17 Pm2Co2I Nd

Computed at

2022-07-10 10:58:45.878297

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: agm005201553).

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 agm005201553
data_agm005201553
_cell_length_a     4.04669
_cell_length_b     4.04497
_cell_length_c     8.44462
_cell_angle_alpha  89.97181
_cell_angle_beta   103.83635
_cell_angle_gamma  120.00039
_cell_volume       115.06309
_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 0.09220 0.94435 0.05017 1.00000
  Nd1 Nd 0.51494 0.15511 0.68653 1.00000
  Co1 Co 0.30442 0.55014 0.86979 1.00000
  I1 I 0.96634 0.38120 0.36317 1.00000
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