Navigation

HEAS Data Platform · Materials Science Database

Ce2Er3Th4

Alexandria ALEX

Alex-ID: agm005692146 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce2Er3Th4
Alex-ID
agm005692146
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
561.69
ų
Cell a
6.8821
Å
Cell b
8.4076
Å
Cell c
12.0650
Å
α angle
79.50
°
β angle
124.61
°
γ angle
90.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er3Th4
Ce
4.00 · 22.2%
Er
6.00 · 33.3%
Th
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
0.1408
eV/atom
Corrected total energy
-107.9566
eV
Raw total energy
-107.9566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
35.7718
Total magnetisation
-1.0376
μB

Additional Information

Prototype ID

A2B3C4_796_spg2

Decomposition

Ce3Th Er2Th CeTh3

Computed at

2023-06-27 11:20:27.778600

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: agm005692146).

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 agm005692146
data_agm005692146
_cell_length_a     6.88213
_cell_length_b     8.40757
_cell_length_c     12.06499
_cell_angle_alpha  79.49861
_cell_angle_beta   124.60751
_cell_angle_gamma  90.95131
_cell_volume       561.69186
_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 0.40192 0.16249 0.40442 1.00000
  Ce2 Ce 0.07630 0.50857 0.84351 1.00000
  Ce3 Ce 0.59808 0.83751 0.59558 1.00000
  Ce4 Ce 0.92370 0.49143 0.15649 1.00000
  Er1 Er 0.99947 0.87160 0.26229 1.00000
  Er2 Er 0.46012 0.80954 0.96138 1.00000
  Er3 Er 0.00053 0.12840 0.73771 1.00000
  Er4 Er 0.53988 0.19046 0.03862 1.00000
  Er5 Er 0.23645 0.50137 0.48457 1.00000
  Er6 Er 0.76355 0.49863 0.51543 1.00000
  Th1 Th 0.50717 0.86254 0.27364 1.00000
  Th2 Th 0.95636 0.80926 0.96068 1.00000
  Th3 Th 0.49283 0.13746 0.72636 1.00000
  Th4 Th 0.04364 0.19074 0.03932 1.00000
  Th5 Th 0.90258 0.17638 0.39516 1.00000
  Th6 Th 0.55491 0.50684 0.81951 1.00000
  Th7 Th 0.09742 0.82362 0.60484 1.00000
  Th8 Th 0.44509 0.49316 0.18049 1.00000
Get direct link