Navigation

HEAS Data Platform · Materials Science Database

PrNdCI

Alexandria ALEX

Alex-ID: agm005190989 · Space group: R3m (#160)

Basic Information

Formula
PrNdCI
Alex-ID
agm005190989
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
103.07
ų
Cell a
3.8914
Å
Cell b
3.8944
Å
Cell c
8.1668
Å
α angle
90.00
°
β angle
103.80
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdCI
Pr
1.00 · 25.0%
Nd
1.00 · 25.0%
C
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.6764
eV/atom
Corrected total energy
-23.0358
eV
Raw total energy
-23.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1542
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Nd2CI Pr2CI

Computed at

2022-07-10 10:06:03.160907

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: agm005190989).

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 agm005190989
data_agm005190989
_cell_length_a     3.89145
_cell_length_b     3.89439
_cell_length_c     8.16681
_cell_angle_alpha  90.00115
_cell_angle_beta   103.79926
_cell_angle_gamma  119.97214
_cell_volume       103.07047
_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
  Pr1 Pr 0.51980 0.15777 0.69275 1.00000
  Nd1 Nd 0.08555 0.94077 0.04170 1.00000
  C1 C 0.30594 0.55088 0.87221 1.00000
  I1 I 0.96662 0.38139 0.36300 1.00000
Get direct link