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Er5Tm2Mg

Alexandria ALEX

Alex-ID: agm003471982 · Space group: Fmm2 (#42)

Basic Information

Formula
Er5Tm2Mg
Alex-ID
agm003471982
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
237.03
ų
Cell a
8.2375
Å
Cell b
8.2377
Å
Cell c
7.0172
Å
α angle
129.72
°
β angle
129.72
°
γ angle
84.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tm2Mg
Er
5.00 · 62.5%
Tm
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-33.3521
eV
Raw total energy
-33.3521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

Er2Tm ErTm2 Er2Mg

Computed at

2022-05-02 17:31:21.435149

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: agm003471982).

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 agm003471982
data_agm003471982
_cell_length_a     8.23751
_cell_length_b     8.23767
_cell_length_c     7.01723
_cell_angle_alpha  129.72367
_cell_angle_beta   129.72248
_cell_angle_gamma  84.90685
_cell_volume       237.03466
_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 0.68032 0.18076 0.94432 1.00000
  Er2 Er 0.25442 0.25442 0.92804 1.00000
  Er3 Er 0.77097 0.77097 0.96053 1.00000
  Er4 Er 0.18076 0.68032 0.94432 1.00000
  Er5 Er 0.76833 0.76832 0.44406 1.00000
  Tm1 Tm 0.18494 0.67399 0.44441 1.00000
  Tm2 Tm 0.67399 0.18494 0.44441 1.00000
  Mg1 Mg 0.26326 0.26326 0.44390 1.00000
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