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Tb2CeEr

Alexandria ALEX

Alex-ID: agm005648829 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb2CeEr
Alex-ID
agm005648829
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.65
ų
Cell a
11.2790
Å
Cell b
9.4747
Å
Cell c
6.4478
Å
α angle
42.72
°
β angle
51.89
°
γ angle
32.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeEr
Tb
4.00 · 50.0%
Ce
2.00 · 25.0%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
0.1901
eV/atom
Corrected total energy
-38.0017
eV
Raw total energy
-38.0017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
19.2021
Total magnetisation
2.7764
μB

Additional Information

Prototype ID

ABC2_676_spg40

Decomposition

Tb5Er4 Tb5Er Ce

Computed at

2023-07-14 17:40:33.660329

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: agm005648829).

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 agm005648829
data_agm005648829
_cell_length_a     11.27903
_cell_length_b     9.47466
_cell_length_c     6.44781
_cell_angle_alpha  42.71680
_cell_angle_beta   51.89331
_cell_angle_gamma  32.86469
_cell_volume       253.65449
_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
  Tb1 Tb 0.75010 0.90236 0.82404 1.00000
  Tb2 Tb 0.24990 0.09764 0.17596 1.00000
  Tb3 Tb 0.74990 0.27359 0.82405 1.00000
  Tb4 Tb 0.25010 0.72641 0.17595 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.25000 0.58988 0.82024 1.00000
  Er2 Er 0.75000 0.41012 0.17976 1.00000
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