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Ce(ErGe)2

Alexandria ALEX

Alex-ID: agm003398769 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce(ErGe)2
Alex-ID
agm003398769
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.55
ų
Cell a
4.3540
Å
Cell b
5.6200
Å
Cell c
11.5869
Å
α angle
110.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ErGe)2
Ce
2.00 · 20.0%
Er
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
-0.5470
eV/atom
Corrected total energy
-54.0590
eV
Raw total energy
-54.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.1114
Total magnetisation
2.2119
μB

Additional Information

Prototype ID

AB2C2_1136_spg11

Decomposition

Ce2Er3Ge4 CeErGe Er5Ge3

Computed at

2022-02-10 14:56:39.747348

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: agm003398769).

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 agm003398769
data_agm003398769
_cell_length_a     4.35398
_cell_length_b     5.62000
_cell_length_c     11.58693
_cell_angle_alpha  110.50888
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.55458
_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 0.25000 0.80544 0.21656 1.00000
  Ce2 Ce 0.75000 0.19456 0.78344 1.00000
  Er1 Er 0.25000 0.76482 0.87219 1.00000
  Er2 Er 0.75000 0.23518 0.12781 1.00000
  Er3 Er 0.25000 0.29169 0.54759 1.00000
  Er4 Er 0.75000 0.70831 0.45241 1.00000
  Ge1 Ge 0.25000 0.85567 0.62819 1.00000
  Ge2 Ge 0.75000 0.14433 0.37181 1.00000
  Ge3 Ge 0.25000 0.31232 0.97637 1.00000
  Ge4 Ge 0.75000 0.68768 0.02363 1.00000
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