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Tb11Ce4Er9

Alexandria ALEX

Alex-ID: agm005753119 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb11Ce4Er9
Alex-ID
agm005753119
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
753.58
ų
Cell a
3.6325
Å
Cell b
14.9783
Å
Cell c
14.9783
Å
α angle
112.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb11Ce4Er9
Tb
11.00 · 45.8%
Ce
4.00 · 16.7%
Er
9.00 · 37.5%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
0.0986
eV/atom
Corrected total energy
-113.3898
eV
Raw total energy
-113.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
45.5965
Total magnetisation
4.0169
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb5Er4 Ce TbEr2

Computed at

2023-07-12 17:27:01.502568

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: agm005753119).

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 agm005753119
data_agm005753119
_cell_length_a     3.63254
_cell_length_b     14.97833
_cell_length_c     14.97833
_cell_angle_alpha  112.37988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       753.57889
_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 0.00000 0.59082 0.95157 1.00000
  Tb2 Tb 0.00000 0.40918 0.04843 1.00000
  Tb3 Tb 0.00000 0.95157 0.59082 1.00000
  Tb4 Tb 0.00000 0.04843 0.40918 1.00000
  Tb5 Tb 0.00000 0.63580 0.36420 1.00000
  Tb6 Tb 0.00000 0.36420 0.63580 1.00000
  Tb7 Tb 0.00000 0.84261 0.15739 1.00000
  Tb8 Tb 0.00000 0.15739 0.84261 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.00000 0.70962 0.70962 1.00000
  Tb11 Tb 0.00000 0.29038 0.29038 1.00000
  Ce1 Ce 0.50000 0.55237 0.75186 1.00000
  Ce2 Ce 0.50000 0.44763 0.24814 1.00000
  Ce3 Ce 0.50000 0.75186 0.55237 1.00000
  Ce4 Ce 0.50000 0.24814 0.44763 1.00000
  Er1 Er 0.50000 0.63527 0.16165 1.00000
  Er2 Er 0.50000 0.36473 0.83835 1.00000
  Er3 Er 0.50000 0.16165 0.63527 1.00000
  Er4 Er 0.50000 0.83835 0.36473 1.00000
  Er5 Er 0.50000 0.78640 0.93098 1.00000
  Er6 Er 0.50000 0.21360 0.06902 1.00000
  Er7 Er 0.50000 0.93098 0.78640 1.00000
  Er8 Er 0.50000 0.06902 0.21360 1.00000
  Er9 Er 0.50000 0.50000 0.50000 1.00000
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