Navigation

HEAS Data Platform · Materials Science Database

Ca4PrNd2

Alexandria ALEX

Alex-ID: agm017120461 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4PrNd2
Alex-ID
agm017120461
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
273.10
ų
Cell a
19.2321
Å
Cell b
19.2321
Å
Cell c
19.2321
Å
α angle
168.70
°
β angle
168.70
°
γ angle
16.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PrNd2
Ca
4.00 · 57.1%
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-22.1162
eV
Raw total energy
-22.1162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9031
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_1537_spg65

Decomposition

PrNd2 Ca

Computed at

2025-06-09 22:27:44

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: agm017120461).

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 agm017120461
data_agm017120461
_cell_length_a     19.23210
_cell_length_b     19.23210
_cell_length_c     19.23210
_cell_angle_alpha  168.70019
_cell_angle_beta   168.70019
_cell_angle_gamma  16.00646
_cell_volume       273.09813
_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
  Ca1 Ca 0.71263 0.71263 0.00000 1.00000
  Ca2 Ca 0.28737 0.28737 0.00000 1.00000
  Ca3 Ca 0.86301 0.86301 0.00000 1.00000
  Ca4 Ca 0.13699 0.13699 1.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.56517 0.56517 1.00000 1.00000
  Nd2 Nd 0.43483 0.43483 0.00000 1.00000
Get direct link