Navigation

HEAS Data Platform · Materials Science Database

Ce3Nd2ErP6

Alexandria ALEX

Alex-ID: agm034339814 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Nd2ErP6
Alex-ID
agm034339814
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.26
ų
Cell a
9.1587
Å
Cell b
9.1587
Å
Cell c
8.1908
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd2ErP6
Ce
3.00 · 25.0%
Nd
2.00 · 16.7%
Er
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.5291
eV/atom
Corrected total energy
-82.7181
eV
Raw total energy
-82.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
14.0206
Total magnetisation
1.5154
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeNdP2 CeEr5P6 CeP

Computed at

2025-03-12 23:21:22

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: agm034339814).

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 agm034339814
data_agm034339814
_cell_length_a     9.15867
_cell_length_b     9.15867
_cell_length_c     8.19078
_cell_angle_alpha  76.98826
_cell_angle_beta   103.01174
_cell_angle_gamma  154.16924
_cell_volume       291.26281
_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 0.50000 1.00000
  Ce2 Ce 0.16596 0.83404 0.33137 1.00000
  Ce3 Ce 0.83404 0.16596 0.66863 1.00000
  Nd1 Nd 0.83322 0.16678 0.16451 1.00000
  Nd2 Nd 0.16678 0.83322 0.83549 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66337 0.33663 0.08759 1.00000
  P2 P 0.66671 0.33329 0.57828 1.00000
  P3 P 0.33663 0.66337 0.91241 1.00000
  P4 P 0.99853 0.00147 0.75264 1.00000
  P5 P 0.00147 0.99853 0.24736 1.00000
  P6 P 0.33329 0.66671 0.42172 1.00000
Get direct link