Navigation

HEAS Data Platform · Materials Science Database

CeNd2PaP4

Alexandria ALEX

Alex-ID: agm004845682 · Space group: P2/m (#10)

Basic Information

Formula
CeNd2PaP4
Alex-ID
agm004845682
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
193.58
ų
Cell a
4.0888
Å
Cell b
7.0842
Å
Cell c
7.0858
Å
α angle
109.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2PaP4
Ce
1.00 · 12.5%
Nd
2.00 · 25.0%
Pa
1.00 · 12.5%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4805
eV/atom
Corrected total energy
-58.4604
eV
Raw total energy
-58.4604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.4898
Total magnetisation
0.4653
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CePaP2 Nd5PaP6 Ce2PaP3

Computed at

2022-07-19 05:45:05.087460

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: agm004845682).

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 agm004845682
data_agm004845682
_cell_length_a     4.08878
_cell_length_b     7.08420
_cell_length_c     7.08582
_cell_angle_alpha  109.41188
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.57846
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.23951 0.23539 1.00000
  P2 P 0.50000 0.76049 0.76461 1.00000
  P3 P 0.00000 0.24760 0.76216 1.00000
  P4 P 0.00000 0.75240 0.23784 1.00000
Get direct link