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Er6ThIn3

Alexandria ALEX

Alex-ID: agm006089736 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Er6ThIn3
Alex-ID
agm006089736
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
561.73
ų
Cell a
5.1334
Å
Cell b
9.9386
Å
Cell c
11.1888
Å
α angle
100.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ThIn3
Er
12.00 · 60.0%
Th
2.00 · 10.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-91.4285
eV
Raw total energy
-91.4285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1995
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_1125_spg11

Decomposition

Er2In Th

Computed at

2023-09-15 12:33:46

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: agm006089736).

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 agm006089736
data_agm006089736
_cell_length_a     5.13338
_cell_length_b     9.93860
_cell_length_c     11.18879
_cell_angle_alpha  100.25004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.72653
_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 0.25000 0.44924 0.09483 1.00000
  Er2 Er 0.75000 0.55076 0.90517 1.00000
  Er3 Er 0.25000 0.13968 0.22051 1.00000
  Er4 Er 0.75000 0.86032 0.77949 1.00000
  Er5 Er 0.25000 0.64119 0.68877 1.00000
  Er6 Er 0.75000 0.35881 0.31123 1.00000
  Er7 Er 0.25000 0.27213 0.51533 1.00000
  Er8 Er 0.75000 0.72787 0.48467 1.00000
  Er9 Er 0.25000 0.82221 0.28334 1.00000
  Er10 Er 0.75000 0.17779 0.71666 1.00000
  Er11 Er 0.25000 0.07192 0.90558 1.00000
  Er12 Er 0.75000 0.92808 0.09442 1.00000
  Th1 Th 0.25000 0.95407 0.59494 1.00000
  Th2 Th 0.75000 0.04593 0.40506 1.00000
  In1 In 0.25000 0.54149 0.38950 1.00000
  In2 In 0.75000 0.45851 0.61050 1.00000
  In3 In 0.25000 0.36041 0.80581 1.00000
  In4 In 0.75000 0.63959 0.19419 1.00000
  In5 In 0.25000 0.76070 0.97197 1.00000
  In6 In 0.75000 0.23930 0.02803 1.00000
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