Navigation

HEAS Data Platform · Materials Science Database

Ce3Sm(TmP3)2

Alexandria ALEX

Alex-ID: agm041960883 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Sm(TmP3)2
Alex-ID
agm041960883
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.68
ų
Cell a
9.0383
Å
Cell b
9.0383
Å
Cell c
8.0823
Å
α angle
77.23
°
β angle
102.77
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm(TmP3)2
Ce
3.00 · 25.0%
Sm
1.00 · 8.3%
Tm
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.5431
eV/atom
Corrected total energy
-82.4444
eV
Raw total energy
-82.4444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.9258
Total magnetisation
1.5527
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

CeTm5P6 CeSm2P3 CeP

Computed at

2025-02-22 00:45:47

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: agm041960883).

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 agm041960883
data_agm041960883
_cell_length_a     9.03833
_cell_length_b     9.03833
_cell_length_c     8.08234
_cell_angle_alpha  77.23346
_cell_angle_beta   102.76654
_cell_angle_gamma  154.12111
_cell_volume       280.67716
_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 0.83372 0.16628 0.16765 1.00000
  Ce3 Ce 0.16628 0.83372 0.83235 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.83257 0.16743 0.66589 1.00000
  Tm2 Tm 0.16743 0.83257 0.33411 1.00000
  P1 P 0.33206 0.66794 0.91119 1.00000
  P2 P 0.66818 0.33182 0.57896 1.00000
  P3 P 0.66794 0.33206 0.08881 1.00000
  P4 P 0.00219 0.99781 0.25390 1.00000
  P5 P 0.99781 0.00219 0.74610 1.00000
  P6 P 0.33182 0.66818 0.42104 1.00000
Get direct link