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Er(TmIn)2

Alexandria ALEX

Alex-ID: agm003389490 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Er(TmIn)2
Alex-ID
agm003389490
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
270.35
ų
Cell a
5.2695
Å
Cell b
6.4449
Å
Cell c
8.3852
Å
α angle
90.00
°
β angle
108.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(TmIn)2
Er
2.00 · 20.0%
Tm
4.00 · 40.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.2912
eV/atom
Corrected total energy
-41.0019
eV
Raw total energy
-41.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
9.5222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_83_spg36

Decomposition

Tm2In Tm5In4 Er3In2

Computed at

2022-02-10 21:18:22.432501

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: agm003389490).

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 agm003389490
data_agm003389490
_cell_length_a     5.26949
_cell_length_b     6.44487
_cell_length_c     8.38521
_cell_angle_alpha  90.00000
_cell_angle_beta   108.31333
_cell_angle_gamma  90.00000
_cell_volume       270.34884
_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 0.40089 0.07915 0.80178 1.00000
  Er2 Er 0.59911 0.57915 0.19822 1.00000
  Tm1 Tm 0.97581 0.78272 0.95162 1.00000
  Tm2 Tm 0.80406 0.34850 0.60812 1.00000
  Tm3 Tm 0.19594 0.84850 0.39188 1.00000
  Tm4 Tm 0.02419 0.28272 0.04838 1.00000
  In1 In 0.39944 0.56544 0.79889 1.00000
  In2 In 0.78733 0.85854 0.57466 1.00000
  In3 In 0.21267 0.35854 0.42534 1.00000
  In4 In 0.60056 0.06544 0.20111 1.00000
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