Navigation

HEAS Data Platform · Materials Science Database

CeTm2Th

Alexandria ALEX

Alex-ID: agm003634616 · Space group: P2_1/m (#11)

Basic Information

Formula
CeTm2Th
Alex-ID
agm003634616
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
247.69
ų
Cell a
4.7641
Å
Cell b
4.7605
Å
Cell c
11.1859
Å
α angle
90.00
°
β angle
102.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm2Th
Ce
2.00 · 25.0%
Tm
4.00 · 50.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
0.2269
eV/atom
Corrected total energy
-42.7836
eV
Raw total energy
-42.7836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
18.3118
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_537_spg63

Decomposition

Tm2Th Ce

Computed at

2022-04-14 07:09:44.045172

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: agm003634616).

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 agm003634616
data_agm003634616
_cell_length_a     4.76406
_cell_length_b     4.76054
_cell_length_c     11.18595
_cell_angle_alpha  90.00000
_cell_angle_beta   102.48364
_cell_angle_gamma  90.00000
_cell_volume       247.69352
_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 0.68628 0.75000 0.36670 1.00000
  Ce2 Ce 0.31372 0.25000 0.63330 1.00000
  Tm1 Tm 0.56007 0.25000 0.11817 1.00000
  Tm2 Tm 0.43993 0.75000 0.88183 1.00000
  Tm3 Tm 0.06099 0.75000 0.12003 1.00000
  Tm4 Tm 0.93901 0.25000 0.87997 1.00000
  Th1 Th 0.18524 0.25000 0.36538 1.00000
  Th2 Th 0.81476 0.75000 0.63462 1.00000
Get direct link