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CeEr4Tm3As8

Alexandria ALEX

Alex-ID: agm063022985 · Space group: R-3m (#166)

Basic Information

Formula
CeEr4Tm3As8
Alex-ID
agm063022985
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
387.52
ų
Cell a
8.1827
Å
Cell b
8.1827
Å
Cell c
8.1827
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr4Tm3As8
Ce
1.00 · 6.3%
Er
4.00 · 25.0%
Tm
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5007
eV/atom
Corrected total energy
-98.8073
eV
Raw total energy
-98.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9174
Total magnetisation
0.4859
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ErTmAs2 Er3TmAs4 CeAs

Computed at

2025-01-20 11:49:48

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: agm063022985).

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 agm063022985
data_agm063022985
_cell_length_a     8.18266
_cell_length_b     8.18266
_cell_length_c     8.18266
_cell_angle_alpha  60.01317
_cell_angle_beta   60.01317
_cell_angle_gamma  60.01317
_cell_volume       387.52307
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74735 0.25178 0.25178 1.00000
  As2 As 0.25178 0.74735 0.25178 1.00000
  As3 As 0.25043 0.25043 0.25043 1.00000
  As4 As 0.25178 0.25178 0.74735 1.00000
  As5 As 0.74822 0.74822 0.25265 1.00000
  As6 As 0.74957 0.74957 0.74957 1.00000
  As7 As 0.74822 0.25265 0.74822 1.00000
  As8 As 0.25265 0.74822 0.74822 1.00000
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