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Ce2ErSc7

Alexandria ALEX

Alex-ID: agm005864992 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2ErSc7
Alex-ID
agm005864992
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.80
ų
Cell a
8.0275
Å
Cell b
8.0275
Å
Cell c
4.9230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErSc7
Ce
2.00 · 20.0%
Er
1.00 · 10.0%
Sc
7.00 · 70.0%

Energy & Stability

Energy above hull
0.7413
eV/atom
Formation energy
0.7413
eV/atom
Corrected total energy
-53.3380
eV
Raw total energy
-53.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
18.6587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_233_spg65

Decomposition

Ce Er Sc

Computed at

2023-07-30 15:43:51.963921

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: agm005864992).

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 agm005864992
data_agm005864992
_cell_length_a     8.02755
_cell_length_b     8.02755
_cell_length_c     4.92299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.30650
_cell_volume       286.80037
_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 0.26512 0.73488 0.50000 1.00000
  Ce2 Ce 0.73488 0.26512 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.34286 0.65714 0.00000 1.00000
  Sc2 Sc 0.65714 0.34286 0.00000 1.00000
  Sc3 Sc 0.91522 0.68043 0.50000 1.00000
  Sc4 Sc 0.08478 0.31957 0.50000 1.00000
  Sc5 Sc 0.68043 0.91522 0.50000 1.00000
  Sc6 Sc 0.31957 0.08478 0.50000 1.00000
  Sc7 Sc 0.50000 0.50000 0.50000 1.00000
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