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ErCdIn

Alexandria ALEX

Alex-ID: agm078107762 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ErCdIn
Alex-ID
agm078107762
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
147.80
ų
Cell a
3.4750
Å
Cell b
4.9663
Å
Cell c
8.5639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCdIn
Er
2.00 · 33.3%
Cd
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3413
eV/atom
Corrected total energy
-18.5598
eV
Raw total energy
-18.5598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
3.6078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

ErCdIn

Computed at

2025-04-15 00:01:57

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: agm078107762).

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 agm078107762
data_agm078107762
_cell_length_a     3.47504
_cell_length_b     4.96629
_cell_length_c     8.56394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.79680
_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
  Er1 Er 0.50000 0.25000 0.25450 1.00000
  Er2 Er 0.50000 0.75000 0.74550 1.00000
  Cd1 Cd 0.00000 0.25000 0.92430 1.00000
  Cd2 Cd 0.00000 0.75000 0.07570 1.00000
  In1 In 0.00000 0.25000 0.58984 1.00000
  In2 In 0.00000 0.75000 0.41016 1.00000
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