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BaEr3In2

Alexandria ALEX

Alex-ID: agm071662054 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
BaEr3In2
Alex-ID
agm071662054
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
210.37
ų
Cell a
7.1174
Å
Cell b
7.1174
Å
Cell c
4.7953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEr3In2
Ba
1.00 · 16.7%
Er
3.00 · 50.0%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-22.0041
eV
Raw total energy
-22.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2992
Total magnetisation
1.3632
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Er3In2 Ba3In Er2In

Computed at

2024-09-13 13:09:31.382220

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: agm071662054).

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 agm071662054
data_agm071662054
_cell_length_a     7.11744
_cell_length_b     7.11744
_cell_length_c     4.79529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       210.37431
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  In1 In 0.66667 0.33333 0.00000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
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