Navigation

HEAS Data Platform · Materials Science Database

Ce3Tm2NpP6

Alexandria ALEX

Alex-ID: agm026173996 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Tm2NpP6
Alex-ID
agm026173996
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.52
ų
Cell a
8.9804
Å
Cell b
8.9804
Å
Cell c
8.0369
Å
α angle
77.25
°
β angle
102.75
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tm2NpP6
Ce
3.00 · 25.0%
Tm
2.00 · 16.7%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.4247
eV/atom
Corrected total energy
-89.2410
eV
Raw total energy
-89.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
19.5244
Total magnetisation
5.5294
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmNp3P4 CeTm5P6 CeP

Computed at

2025-02-06 09:26:10

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: agm026173996).

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 agm026173996
data_agm026173996
_cell_length_a     8.98040
_cell_length_b     8.98040
_cell_length_c     8.03695
_cell_angle_alpha  77.25186
_cell_angle_beta   102.74814
_cell_angle_gamma  154.12455
_cell_volume       275.52221
_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
  Ce2 Ce 0.83326 0.16674 0.66673 1.00000
  Ce3 Ce 0.16674 0.83326 0.33327 1.00000
  Tm1 Tm 0.83263 0.16737 0.16497 1.00000
  Tm2 Tm 0.16737 0.83263 0.83503 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33510 0.66490 0.41187 1.00000
  P2 P 0.66840 0.33160 0.07999 1.00000
  P3 P 0.66490 0.33510 0.58813 1.00000
  P4 P 0.00226 0.99774 0.74424 1.00000
  P5 P 0.99774 0.00226 0.25576 1.00000
  P6 P 0.33160 0.66840 0.92001 1.00000
Get direct link