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Er5(TmIn2)2

Alexandria ALEX

Alex-ID: agm005678472 · Space group: P2/m (#10)

Basic Information

Formula
Er5(TmIn2)2
Alex-ID
agm005678472
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
300.32
ų
Cell a
3.3848
Å
Cell b
8.5352
Å
Cell c
10.4571
Å
α angle
83.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(TmIn2)2
Er
5.00 · 45.5%
Tm
2.00 · 18.2%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-45.1785
eV
Raw total energy
-45.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.0654
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

ErTmIn Er3In2

Computed at

2023-06-21 15:58:26.615612

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: agm005678472).

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 agm005678472
data_agm005678472
_cell_length_a     3.38483
_cell_length_b     8.53519
_cell_length_c     10.45712
_cell_angle_alpha  83.76444
_cell_angle_beta   89.99622
_cell_angle_gamma  89.99617
_cell_volume       300.32068
_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 0.00002 0.46516 0.33128 1.00000
  Er2 Er 0.00000 0.83530 0.14585 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 1.00000 0.16470 0.85415 1.00000
  Er5 Er 0.99998 0.53484 0.66872 1.00000
  Tm1 Tm 0.00002 0.91546 0.63989 1.00000
  Tm2 Tm 0.99998 0.08454 0.36011 1.00000
  In1 In 0.49998 0.24631 0.57422 1.00000
  In2 In 0.50000 0.80316 0.88385 1.00000
  In3 In 0.50002 0.75369 0.42578 1.00000
  In4 In 0.50000 0.19684 0.11615 1.00000
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