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CeEr2TmSb4

Alexandria ALEX

Alex-ID: agm017187046 · Space group: I4/mmm (#139)

Basic Information

Formula
CeEr2TmSb4
Alex-ID
agm017187046
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.57
ų
Cell a
7.5909
Å
Cell b
7.5909
Å
Cell c
7.5909
Å
α angle
131.74
°
β angle
131.74
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr2TmSb4
Ce
1.00 · 12.5%
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.0662
eV/atom
Corrected total energy
-44.5501
eV
Raw total energy
-44.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.3757
Total magnetisation
0.6794
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

CeSb ErTm3Sb4 Er3TmSb4

Computed at

2025-04-01 18:31:06

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: agm017187046).

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 agm017187046
data_agm017187046
_cell_length_a     7.59089
_cell_length_b     7.59089
_cell_length_c     7.59089
_cell_angle_alpha  131.74130
_cell_angle_beta   131.74130
_cell_angle_gamma  70.63793
_cell_volume       238.57057
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.25000 0.75000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.25251 0.25251 0.00000 1.00000
  Sb4 Sb 0.74749 0.74749 0.00000 1.00000
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