Navigation

HEAS Data Platform · Materials Science Database

CaEr(ScIn2)2

Alexandria ALEX

Alex-ID: agm039796751 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CaEr(ScIn2)2
Alex-ID
agm039796751
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
197.80
ų
Cell a
3.6255
Å
Cell b
7.3536
Å
Cell c
7.4193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr(ScIn2)2
Ca
1.00 · 12.5%
Er
1.00 · 12.5%
Sc
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-33.5818
eV
Raw total energy
-33.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6490
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

Ca2ErIn3 ErIn ScIn

Computed at

2025-02-27 02:55:03

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: agm039796751).

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 agm039796751
data_agm039796751
_cell_length_a     3.62553
_cell_length_b     7.35357
_cell_length_c     7.41926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.80181
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.75329 0.23183 1.00000
  In2 In 0.50000 0.24671 0.76817 1.00000
  In3 In 0.50000 0.24671 0.23183 1.00000
  In4 In 0.50000 0.75329 0.76817 1.00000
Get direct link