Navigation

HEAS Data Platform · Materials Science Database

Ce3Pm2TmP6

Alexandria ALEX

Alex-ID: agm033396386 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pm2TmP6
Alex-ID
agm033396386
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.00
ų
Cell a
9.1188
Å
Cell b
9.1188
Å
Cell c
8.1566
Å
α angle
77.16
°
β angle
102.84
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm2TmP6
Ce
3.00 · 25.0%
Pm
2.00 · 16.7%
Tm
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.5376
eV/atom
Corrected total energy
-82.6852
eV
Raw total energy
-82.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.1492
Total magnetisation
1.5212
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

CePmP2 CeTm5P6 CeP

Computed at

2025-02-22 00:48:20

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: agm033396386).

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 agm033396386
data_agm033396386
_cell_length_a     9.11876
_cell_length_b     9.11876
_cell_length_c     8.15660
_cell_angle_alpha  77.15697
_cell_angle_beta   102.84303
_cell_angle_gamma  154.14348
_cell_volume       287.99641
_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 0.83302 0.16698 0.66561 1.00000
  Ce3 Ce 0.16698 0.83302 0.33439 1.00000
  Pm1 Pm 0.83410 0.16590 0.16749 1.00000
  Pm2 Pm 0.16590 0.83410 0.83251 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33535 0.66465 0.42127 1.00000
  P2 P 0.66554 0.33446 0.08688 1.00000
  P3 P 0.66465 0.33535 0.57873 1.00000
  P4 P 0.99834 0.00166 0.74396 1.00000
  P5 P 0.00166 0.99834 0.25604 1.00000
  P6 P 0.33446 0.66554 0.91312 1.00000
Get direct link