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Er8Tm5Th

Alexandria ALEX

Alex-ID: agm006113555 · Space group: I-4 (#82)

Basic Information

Formula
Er8Tm5Th
Alex-ID
agm006113555
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
445.85
ų
Cell a
8.3396
Å
Cell b
8.3396
Å
Cell c
8.3396
Å
α angle
110.74
°
β angle
106.95
°
γ angle
110.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Tm5Th
Er
8.00 · 57.1%
Tm
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3055
eV/atom
Formation energy
0.2945
eV/atom
Corrected total energy
-62.1595
eV
Raw total energy
-62.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9498
Total magnetisation
0.8619
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Er2Tm ErTm2 Er2Th

Computed at

2023-08-11 03:10:32.998886

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: agm006113555).

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 agm006113555
data_agm006113555
_cell_length_a     8.33962
_cell_length_b     8.33964
_cell_length_c     8.33962
_cell_angle_alpha  110.74417
_cell_angle_beta   106.95409
_cell_angle_gamma  110.74423
_cell_volume       445.85424
_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 0.15455 0.73665 0.07777 1.00000
  Er2 Er 0.92223 0.07677 0.65888 1.00000
  Er3 Er 0.73688 0.25669 0.34146 1.00000
  Er4 Er 0.65854 0.39542 0.91522 1.00000
  Er5 Er 0.51981 0.60458 0.26312 1.00000
  Er6 Er 0.58210 0.92323 0.84545 1.00000
  Er7 Er 0.34112 0.26335 0.41790 1.00000
  Er8 Er 0.08478 0.74331 0.48019 1.00000
  Tm1 Tm 0.03610 0.32595 0.13186 1.00000
  Tm2 Tm 0.86814 0.90425 0.19409 1.00000
  Tm3 Tm 0.80590 0.67405 0.71015 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.28985 0.09575 0.96390 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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