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Ca3ErIn4

Alexandria ALEX

Alex-ID: agm077634847 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca3ErIn4
Alex-ID
agm077634847
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.81
ų
Cell a
6.6125
Å
Cell b
6.6125
Å
Cell c
5.4061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ErIn4
Ca
3.00 · 37.5%
Er
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4403
eV/atom
Corrected total energy
-25.1700
eV
Raw total energy
-25.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_200_spg1

Decomposition

Ca2ErIn3 CaIn

Computed at

2025-01-09 00:41:35

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: agm077634847).

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 agm077634847
data_agm077634847
_cell_length_a     6.61250
_cell_length_b     6.61250
_cell_length_c     5.40609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51004
_cell_volume       222.80997
_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 0.24590 0.75410 0.50000 1.00000
  Ca2 Ca 0.75410 0.24590 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.25873 0.25873 0.50000 1.00000
  In4 In 0.74127 0.74127 0.50000 1.00000
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