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Er2Tm5Mn2

Alexandria ALEX

Alex-ID: agm009922367 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm5Mn2
Alex-ID
agm009922367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.28
ų
Cell a
8.5658
Å
Cell b
8.5658
Å
Cell c
9.2707
Å
α angle
63.00
°
β angle
63.00
°
γ angle
23.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm5Mn2
Er
2.00 · 22.2%
Tm
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-48.5866
eV
Raw total energy
-48.5866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.7458
Total magnetisation
3.3947
μB

Additional Information

Prototype ID

A2B2C5_786_spg12

Decomposition

ErTm5 ErTmMn24 ErTm2

Computed at

2024-03-29 15:53:51

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: agm009922367).

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 agm009922367
data_agm009922367
_cell_length_a     8.56582
_cell_length_b     8.56582
_cell_length_c     9.27075
_cell_angle_alpha  62.99773
_cell_angle_beta   62.99773
_cell_angle_gamma  23.60204
_cell_volume       241.28146
_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 0.34902 0.34902 0.39646 1.00000
  Er2 Er 0.65098 0.65098 0.60354 1.00000
  Tm1 Tm 0.74563 0.74563 0.18916 1.00000
  Tm2 Tm 0.25437 0.25437 0.81084 1.00000
  Tm3 Tm 0.43339 0.43339 0.88407 1.00000
  Tm4 Tm 0.56661 0.56661 0.11593 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.07188 0.07188 0.86979 1.00000
  Mn2 Mn 0.92812 0.92812 0.13021 1.00000
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