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Er12Tl2In5

Alexandria ALEX

Alex-ID: agm003371361 · Space group: C2/m (#12)

Basic Information

Formula
Er12Tl2In5
Alex-ID
agm003371361
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
584.27
ų
Cell a
7.1944
Å
Cell b
8.9448
Å
Cell c
9.9292
Å
α angle
92.66
°
β angle
90.00
°
γ angle
113.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Tl2In5
Er
12.00 · 63.2%
Tl
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-74.8514
eV
Raw total energy
-74.8514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4167
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

Er5Tl3 Er3In2 Er2In

Computed at

2022-02-07 01:03:07.733356

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: agm003371361).

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 agm003371361
data_agm003371361
_cell_length_a     7.19443
_cell_length_b     8.94479
_cell_length_c     9.92924
_cell_angle_alpha  92.65865
_cell_angle_beta   90.00000
_cell_angle_gamma  113.71312
_cell_volume       584.27345
_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 0.90194 0.80388 0.17250 1.00000
  Er2 Er 0.06302 0.64045 0.88005 1.00000
  Er3 Er 0.57743 0.64045 0.88005 1.00000
  Er4 Er 0.11622 0.70843 0.44076 1.00000
  Er5 Er 0.59221 0.70843 0.44076 1.00000
  Er6 Er 0.47664 0.95327 0.68455 1.00000
  Er7 Er 0.52336 0.04673 0.31545 1.00000
  Er8 Er 0.88378 0.29157 0.55924 1.00000
  Er9 Er 0.40779 0.29157 0.55924 1.00000
  Er10 Er 0.93698 0.35955 0.11995 1.00000
  Er11 Er 0.42257 0.35955 0.11995 1.00000
  Er12 Er 0.09806 0.19612 0.82750 1.00000
  Tl1 Tl 0.71449 0.00000 0.00000 1.00000
  Tl2 Tl 0.28551 1.00000 1.00000 1.00000
  In1 In 0.28054 0.56109 0.65557 1.00000
  In2 In 0.34627 0.69254 0.16269 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.65373 0.30746 0.83731 1.00000
  In5 In 0.71946 0.43891 0.34443 1.00000
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