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ErTm

Alexandria ALEX

Alex-ID: agm017169299 · Space group: C2/m (#12)

Basic Information

Formula
ErTm
Alex-ID
agm017169299
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.13
ų
Cell a
11.8198
Å
Cell b
11.8198
Å
Cell c
6.0685
Å
α angle
75.13
°
β angle
104.87
°
γ angle
162.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm
Er
4.00 · 50.0%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-36.1043
eV
Raw total energy
-36.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.3891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1760_spg11

Decomposition

Er2Tm ErTm2

Computed at

2025-07-01 19:36:46

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: agm017169299).

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 agm017169299
data_agm017169299
_cell_length_a     11.81979
_cell_length_b     11.81979
_cell_length_c     6.06849
_cell_angle_alpha  75.13116
_cell_angle_beta   104.86884
_cell_angle_gamma  162.94546
_cell_volume       240.13207
_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 0.87524 0.12476 0.20984 1.00000
  Er2 Er 0.12476 0.87524 0.79016 1.00000
  Er3 Er 0.75011 0.24989 0.74993 1.00000
  Er4 Er 0.24989 0.75011 0.25007 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.62478 0.37522 0.29032 1.00000
  Tm3 Tm 0.37522 0.62478 0.70968 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
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