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Ce2Er3Hf4

Alexandria ALEX

Alex-ID: agm011932076 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Er3Hf4
Alex-ID
agm011932076
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.58
ų
Cell a
3.2896
Å
Cell b
8.0612
Å
Cell c
9.3381
Å
α angle
81.16
°
β angle
85.45
°
γ angle
76.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er3Hf4
Ce
2.00 · 22.2%
Er
3.00 · 33.3%
Hf
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
0.1628
eV/atom
Corrected total energy
-63.9048
eV
Raw total energy
-63.9048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.8693
Total magnetisation
0.0328
μB

Additional Information

Prototype ID

A2B3C4_953_spg2

Decomposition

Ce Er Hf

Computed at

2024-06-29 06:42:36.296216

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: agm011932076).

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 agm011932076
data_agm011932076
_cell_length_a     3.28964
_cell_length_b     8.06118
_cell_length_c     9.33811
_cell_angle_alpha  81.15507
_cell_angle_beta   85.45495
_cell_angle_gamma  76.39450
_cell_volume       237.58089
_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 0.57144 0.70130 0.23532 1.00000
  Ce2 Ce 0.42856 0.29870 0.76468 1.00000
  Er1 Er 0.69359 0.66505 0.86161 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.30641 0.33495 0.13839 1.00000
  Hf1 Hf 0.84583 0.34751 0.45460 1.00000
  Hf2 Hf 0.78854 0.00543 0.36177 1.00000
  Hf3 Hf 0.21146 0.99457 0.63823 1.00000
  Hf4 Hf 0.15417 0.65249 0.54540 1.00000
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