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TbCe2MgSb4

Alexandria ALEX

Alex-ID: agm004863683 · Space group: P2/m (#10)

Basic Information

Formula
TbCe2MgSb4
Alex-ID
agm004863683
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
244.89
ų
Cell a
4.4687
Å
Cell b
7.5468
Å
Cell c
7.7517
Å
α angle
69.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2MgSb4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Mg
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.8335
eV/atom
Corrected total energy
-41.2523
eV
Raw total energy
-41.2523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.4934
Total magnetisation
0.9585
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Ce3MgSb5 Tb2CeSb3 CeSb Mg3Sb2

Computed at

2022-07-17 04:10:29.074384

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: agm004863683).

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 agm004863683
data_agm004863683
_cell_length_a     4.46870
_cell_length_b     7.54684
_cell_length_c     7.75168
_cell_angle_alpha  69.51254
_cell_angle_beta   89.99970
_cell_angle_gamma  89.99967
_cell_volume       244.88680
_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 1.00000 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.74576 0.75066 1.00000
  Sb2 Sb 1.00000 0.25424 0.24934 1.00000
  Sb3 Sb 0.50000 0.74088 0.25699 1.00000
  Sb4 Sb 0.50000 0.25912 0.74301 1.00000
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