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Er3Tm8Th

Alexandria ALEX

Alex-ID: agm005961319 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3Tm8Th
Alex-ID
agm005961319
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
440.13
ų
Cell a
7.6009
Å
Cell b
7.6009
Å
Cell c
9.3233
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm8Th
Er
3.00 · 25.0%
Tm
8.00 · 66.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.7880
eV/atom
Formation energy
0.7754
eV/atom
Corrected total energy
-47.5782
eV
Raw total energy
-47.5782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2160
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

ErTm5 ErTmTh2 Er2Th

Computed at

2023-09-08 01:13:42.568615

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: agm005961319).

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 agm005961319
data_agm005961319
_cell_length_a     7.60090
_cell_length_b     7.60090
_cell_length_c     9.32330
_cell_angle_alpha  114.05599
_cell_angle_beta   114.05599
_cell_angle_gamma  90.00000
_cell_volume       440.13208
_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 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.87460 0.37571 0.25031 1.00000
  Tm2 Tm 0.37571 0.37571 0.25031 1.00000
  Tm3 Tm 0.12540 0.12540 0.74969 1.00000
  Tm4 Tm 0.62429 0.12540 0.74969 1.00000
  Tm5 Tm 0.37571 0.87460 0.25031 1.00000
  Tm6 Tm 0.87460 0.87460 0.25031 1.00000
  Tm7 Tm 0.62429 0.62429 0.74969 1.00000
  Tm8 Tm 0.12540 0.62429 0.74969 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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