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Er2Tm

Alexandria ALEX

Alex-ID: agm017234169 · Space group: P2_1/m (#11)

Basic Information

Formula
Er2Tm
Alex-ID
agm017234169
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
362.25
ų
Cell a
8.6564
Å
Cell b
3.5256
Å
Cell c
12.2120
Å
α angle
90.00
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm
Er
8.00 · 66.7%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-54.3706
eV
Raw total energy
-54.3706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.5798
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2_9090_spg11

Decomposition

Er2Tm

Computed at

2025-02-27 04:54:02

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: agm017234169).

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 agm017234169
data_agm017234169
_cell_length_a     8.65637
_cell_length_b     3.52564
_cell_length_c     12.21201
_cell_angle_alpha  90.00000
_cell_angle_beta   103.60185
_cell_angle_gamma  90.00000
_cell_volume       362.24826
_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 0.83372 0.75000 0.51394 1.00000
  Er2 Er 0.49987 0.25000 0.87463 1.00000
  Er3 Er 0.16519 0.75000 0.73590 1.00000
  Er4 Er 0.16585 0.25000 0.98621 1.00000
  Er5 Er 0.83415 0.75000 0.01379 1.00000
  Er6 Er 0.83481 0.25000 0.26410 1.00000
  Er7 Er 0.16628 0.25000 0.48606 1.00000
  Er8 Er 0.50013 0.75000 0.12537 1.00000
  Tm1 Tm 0.83386 0.25000 0.76396 1.00000
  Tm2 Tm 0.50071 0.75000 0.62496 1.00000
  Tm3 Tm 0.16614 0.75000 0.23604 1.00000
  Tm4 Tm 0.49929 0.25000 0.37504 1.00000
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