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Ce2NdErTl4

Alexandria ALEX

Alex-ID: agm004807690 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2NdErTl4
Alex-ID
agm004807690
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.39
ų
Cell a
5.4707
Å
Cell b
5.4707
Å
Cell c
9.5060
Å
α angle
73.28
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdErTl4
Ce
2.00 · 25.0%
Nd
1.00 · 12.5%
Er
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.2772
eV/atom
Corrected total energy
-32.8853
eV
Raw total energy
-32.8853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.7324
Total magnetisation
2.1905
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

CeTl Nd3Tl5 Er5Tl4 Nd2Er3Tl4

Computed at

2022-07-13 12:28:34.201409

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: agm004807690).

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 agm004807690
data_agm004807690
_cell_length_a     5.47068
_cell_length_b     5.47068
_cell_length_c     9.50603
_cell_angle_alpha  73.27681
_cell_angle_beta   73.27681
_cell_angle_gamma  60.00000
_cell_volume       232.38626
_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 0.75085 0.75085 0.74744 1.00000
  Ce2 Ce 0.24915 0.24915 0.25256 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.37650 0.37650 0.87049 1.00000
  Tl2 Tl 0.87373 0.87373 0.37882 1.00000
  Tl3 Tl 0.12627 0.12627 0.62118 1.00000
  Tl4 Tl 0.62350 0.62350 0.12951 1.00000
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