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Er3(TmMn)2

Alexandria ALEX

Alex-ID: agm009853354 · Space group: C2/m (#12)

Basic Information

Formula
Er3(TmMn)2
Alex-ID
agm009853354
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.61
ų
Cell a
5.6439
Å
Cell b
6.2244
Å
Cell c
5.8979
Å
α angle
89.99
°
β angle
121.48
°
γ angle
97.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TmMn)2
Er
3.00 · 42.9%
Tm
2.00 · 28.6%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
0.1527
eV/atom
Corrected total energy
-39.9020
eV
Raw total energy
-39.9020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.1760
Total magnetisation
3.1881
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Er2Tm ErTmMn24 ErTm2

Computed at

2024-04-18 21:50:38.987079

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: agm009853354).

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 agm009853354
data_agm009853354
_cell_length_a     5.64387
_cell_length_b     6.22444
_cell_length_c     5.89785
_cell_angle_alpha  89.99261
_cell_angle_beta   121.47647
_cell_angle_gamma  97.52102
_cell_volume       174.61256
_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 0.00000 1.00000
  Er2 Er 0.54739 0.16509 0.27346 1.00000
  Er3 Er 0.45261 0.83491 0.72654 1.00000
  Tm1 Tm 0.73775 0.69067 0.36902 1.00000
  Tm2 Tm 0.26225 0.30933 0.63098 1.00000
  Mn1 Mn 0.00028 0.99987 0.20042 1.00000
  Mn2 Mn 0.99972 0.00013 0.79958 1.00000
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