Navigation

HEAS Data Platform · Materials Science Database

Ce2Tm3UP6

Alexandria ALEX

Alex-ID: agm004621249 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Tm3UP6
Alex-ID
agm004621249
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.77
ų
Cell a
3.9866
Å
Cell b
7.9924
Å
Cell c
8.9223
Å
α angle
102.88
°
β angle
102.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm3UP6
Ce
2.00 · 16.7%
Tm
3.00 · 25.0%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.4544
eV/atom
Corrected total energy
-86.4827
eV
Raw total energy
-86.4827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
15.2734
Total magnetisation
3.3740
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmUP2 Tm4UP5 CeP

Computed at

2022-06-28 18:40:54.022474

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: agm004621249).

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 agm004621249
data_agm004621249
_cell_length_a     3.98665
_cell_length_b     7.99240
_cell_length_c     8.92235
_cell_angle_alpha  102.87652
_cell_angle_beta   102.90927
_cell_angle_gamma  90.00000
_cell_volume       269.76647
_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 0.83422 0.66712 0.66845 1.00000
  Ce2 Ce 0.16578 0.33288 0.33155 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83199 0.16669 0.66399 1.00000
  Tm3 Tm 0.16801 0.83331 0.33601 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  P1 P 0.33470 0.92321 0.66940 1.00000
  P2 P 0.66521 0.58779 0.33043 1.00000
  P3 P 0.66530 0.07679 0.33060 1.00000
  P4 P 0.99736 0.24636 0.99472 1.00000
  P5 P 0.00264 0.75364 0.00528 1.00000
  P6 P 0.33479 0.41221 0.66957 1.00000
Get direct link