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Er(Tm3Fe)2

Alexandria ALEX

Alex-ID: agm005707604 · Space group: Immm (#71)

Basic Information

Formula
Er(Tm3Fe)2
Alex-ID
agm005707604
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
454.49
ų
Cell a
8.3924
Å
Cell b
8.3924
Å
Cell c
8.3924
Å
α angle
107.58
°
β angle
111.52
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tm3Fe)2
Er
2.00 · 11.1%
Tm
12.00 · 66.7%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-96.3150
eV
Raw total energy
-96.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.2549
Total magnetisation
1.0068
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

ErTm5 TmFe2

Computed at

2023-07-07 01:23:41.473488

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: agm005707604).

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 agm005707604
data_agm005707604
_cell_length_a     8.39245
_cell_length_b     8.39245
_cell_length_c     8.39245
_cell_angle_alpha  107.57942
_cell_angle_beta   111.52053
_cell_angle_gamma  109.33786
_cell_volume       454.49248
_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 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.53034 0.81332 0.71702 1.00000
  Tm2 Tm 0.46966 0.18668 0.28298 1.00000
  Tm3 Tm 0.09629 0.81332 0.28298 1.00000
  Tm4 Tm 0.90371 0.18668 0.71702 1.00000
  Tm5 Tm 0.78410 0.02623 0.24214 1.00000
  Tm6 Tm 0.21590 0.97377 0.75786 1.00000
  Tm7 Tm 0.21590 0.45804 0.24214 1.00000
  Tm8 Tm 0.78410 0.54196 0.75786 1.00000
  Tm9 Tm 0.68295 0.32175 0.00470 1.00000
  Tm10 Tm 0.31705 0.67825 0.99530 1.00000
  Tm11 Tm 0.31705 0.32175 0.63880 1.00000
  Tm12 Tm 0.68295 0.67825 0.36120 1.00000
  Fe1 Fe 0.50000 0.10917 0.60917 1.00000
  Fe2 Fe 0.50000 0.89083 0.39083 1.00000
  Fe3 Fe 0.69297 0.69297 1.00000 1.00000
  Fe4 Fe 0.30703 0.30703 0.00000 1.00000
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