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CeNd(ErSb2)2

Alexandria ALEX

Alex-ID: agm040600149 · Space group: Imma (#74)

Basic Information

Formula
CeNd(ErSb2)2
Alex-ID
agm040600149
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
492.85
ų
Cell a
8.8646
Å
Cell b
8.8646
Å
Cell c
8.8646
Å
α angle
119.95
°
β angle
119.97
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(ErSb2)2
Ce
2.00 · 12.5%
Nd
2.00 · 12.5%
Er
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.1033
eV/atom
Corrected total energy
-90.2964
eV
Raw total energy
-90.2964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
15.0905
Total magnetisation
1.4764
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

CeNd2Sb3 CeEr4Sb5

Computed at

2025-01-03 09:48:01

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: agm040600149).

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 agm040600149
data_agm040600149
_cell_length_a     8.86462
_cell_length_b     8.86462
_cell_length_c     8.86462
_cell_angle_alpha  119.95423
_cell_angle_beta   119.97089
_cell_angle_gamma  90.06487
_cell_volume       492.84556
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74063 0.74621 0.99442 1.00000
  Sb2 Sb 0.25180 0.74621 0.50558 1.00000
  Sb3 Sb 0.74820 0.25379 0.49442 1.00000
  Sb4 Sb 0.25937 0.25379 0.00558 1.00000
  Sb5 Sb 0.25248 0.74490 0.99241 1.00000
  Sb6 Sb 0.25248 0.26007 0.50759 1.00000
  Sb7 Sb 0.74752 0.73993 0.49241 1.00000
  Sb8 Sb 0.74752 0.25510 0.00759 1.00000
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