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ErTm5In2Bi

Alexandria ALEX

Alex-ID: agm005177119 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
ErTm5In2Bi
Alex-ID
agm005177119
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
512.50
ų
Cell a
8.5568
Å
Cell b
8.5568
Å
Cell c
9.2522
Å
α angle
117.54
°
β angle
117.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm5In2Bi
Er
2.00 · 11.1%
Tm
10.00 · 55.6%
In
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3747
eV/atom
Formation energy
-0.0471
eV/atom
Corrected total energy
-73.5296
eV
Raw total energy
-73.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.8924
Total magnetisation
-0.0392
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Tm2In Tm10(InBi)3 ErTm5 Er10(InBi)3

Computed at

2023-01-07 22:41:48.558510

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: agm005177119).

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 agm005177119
data_agm005177119
_cell_length_a     8.55681
_cell_length_b     8.55681
_cell_length_c     9.25215
_cell_angle_alpha  117.54355
_cell_angle_beta   117.54355
_cell_angle_gamma  90.00000
_cell_volume       512.49543
_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 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92360 0.42360 0.26268 1.00000
  Tm2 Tm 0.66092 0.16092 0.73732 1.00000
  Tm3 Tm 0.07640 0.57640 0.73732 1.00000
  Tm4 Tm 0.16092 0.07640 0.73732 1.00000
  Tm5 Tm 0.57640 0.66092 0.73732 1.00000
  Tm6 Tm 0.83908 0.92360 0.26268 1.00000
  Tm7 Tm 0.42360 0.33908 0.26268 1.00000
  Tm8 Tm 0.33908 0.83908 0.26268 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.11058 0.38942 0.00000 1.00000
  In2 In 0.61058 0.11058 1.00000 1.00000
  In3 In 0.38942 0.88942 0.00000 1.00000
  In4 In 0.88942 0.61058 0.00000 1.00000
  Bi1 Bi 0.25000 0.25000 0.50000 1.00000
  Bi2 Bi 0.75000 0.75000 0.50000 1.00000
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