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Ce2ErTe5Pd

Alexandria ALEX

Alex-ID: agm062000481 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2ErTe5Pd
Alex-ID
agm062000481
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
521.59
ų
Cell a
9.5561
Å
Cell b
9.5561
Å
Cell c
13.2002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErTe5Pd
Ce
4.00 · 22.2%
Er
2.00 · 11.1%
Te
10.00 · 55.6%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.2134
eV/atom
Corrected total energy
-96.5046
eV
Raw total energy
-96.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
25.2189
Total magnetisation
3.0196
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

CeErTe3Pd CeTe2

Computed at

2025-01-21 19:36:55

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: agm062000481).

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 agm062000481
data_agm062000481
_cell_length_a     9.55608
_cell_length_b     9.55608
_cell_length_c     13.20016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.36078
_cell_volume       521.58926
_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 0.60834 0.39166 0.84827 1.00000
  Ce2 Ce 0.37733 0.62267 0.69934 1.00000
  Ce3 Ce 0.39166 0.60834 0.34827 1.00000
  Ce4 Ce 0.62267 0.37733 0.19934 1.00000
  Er1 Er 0.67088 0.32912 0.52016 1.00000
  Er2 Er 0.32912 0.67088 0.02016 1.00000
  Te1 Te 0.16255 0.83745 0.02016 1.00000
  Te2 Te 0.80173 0.19827 0.85321 1.00000
  Te3 Te 0.00034 0.99966 0.74535 1.00000
  Te4 Te 0.19262 0.80738 0.68748 1.00000
  Te5 Te 0.50996 0.49004 0.52550 1.00000
  Te6 Te 0.83745 0.16255 0.52016 1.00000
  Te7 Te 0.19827 0.80173 0.35321 1.00000
  Te8 Te 0.99966 0.00034 0.24535 1.00000
  Te9 Te 0.80738 0.19262 0.18748 1.00000
  Te10 Te 0.49004 0.50996 0.02550 1.00000
  Pd1 Pd 0.93721 0.06279 0.92542 1.00000
  Pd2 Pd 0.06279 0.93721 0.42542 1.00000
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