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TbCe2ErTe4

Alexandria ALEX

Alex-ID: agm047688718 · Space group: Imma (#74)

Basic Information

Formula
TbCe2ErTe4
Alex-ID
agm047688718
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
487.91
ų
Cell a
8.8368
Å
Cell b
8.8368
Å
Cell c
8.8368
Å
α angle
120.11
°
β angle
119.90
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2ErTe4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Er
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.3261
eV/atom
Corrected total energy
-88.4767
eV
Raw total energy
-88.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
30.5288
Total magnetisation
4.9277
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

TbCe4Te5 TbTe ErTe

Computed at

2025-01-19 11:31:17

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: agm047688718).

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 agm047688718
data_agm047688718
_cell_length_a     8.83679
_cell_length_b     8.83679
_cell_length_c     8.83679
_cell_angle_alpha  120.10648
_cell_angle_beta   119.90260
_cell_angle_gamma  89.99223
_cell_volume       487.90745
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.74346 0.25313 0.49033 1.00000
  Te2 Te 0.26279 0.25313 0.00967 1.00000
  Te3 Te 0.73721 0.74687 0.99033 1.00000
  Te4 Te 0.25654 0.74687 0.50967 1.00000
  Te5 Te 0.74516 0.73890 0.49375 1.00000
  Te6 Te 0.74516 0.25141 0.00625 1.00000
  Te7 Te 0.25484 0.74859 0.99375 1.00000
  Te8 Te 0.25484 0.26110 0.50625 1.00000
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