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Er3Tm2

Alexandria ALEX

Alex-ID: agm005529601 · Space group: Fdd2 (#43)

Basic Information

Formula
Er3Tm2
Alex-ID
agm005529601
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
303.83
ų
Cell a
6.3816
Å
Cell b
8.8761
Å
Cell c
6.5743
Å
α angle
79.95
°
β angle
60.96
°
γ angle
68.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm2
Er
6.00 · 60.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-44.7765
eV
Raw total energy
-44.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Er2Tm ErTm2

Computed at

2023-05-26 21:54:05.143408

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: agm005529601).

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 agm005529601
data_agm005529601
_cell_length_a     6.38164
_cell_length_b     8.87613
_cell_length_c     6.57427
_cell_angle_alpha  79.95188
_cell_angle_beta   60.96461
_cell_angle_gamma  68.93152
_cell_volume       303.82683
_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 0.45293 0.79641 0.10293 1.00000
  Er2 Er 0.35227 0.20359 0.89707 1.00000
  Er3 Er 0.49934 0.70359 0.60293 1.00000
  Er4 Er 0.80586 0.29641 0.39707 1.00000
  Er5 Er 0.95264 0.00000 1.00000 1.00000
  Er6 Er 0.20264 0.50000 0.50000 1.00000
  Tm1 Tm 0.88239 0.90187 0.57550 1.00000
  Tm2 Tm 0.35977 0.09813 0.42450 1.00000
  Tm3 Tm 0.03427 0.59813 0.07550 1.00000
  Tm4 Tm 0.70790 0.40187 0.92450 1.00000
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