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Er3Tm4

Alexandria ALEX

Alex-ID: agm010134249 · Space group: P6_3/m (#176)

Basic Information

Formula
Er3Tm4
Alex-ID
agm010134249
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
425.91
ų
Cell a
9.4248
Å
Cell b
9.4248
Å
Cell c
5.5366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm4
Er
6.00 · 42.9%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-63.1427
eV
Raw total energy
-63.1427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
27.8254
Total magnetisation
0.0165
μB

Additional Information

Prototype ID

A3B4_140_spg176

Decomposition

Er2Tm ErTm2

Computed at

2024-05-11 05:43:34.884012

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: agm010134249).

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 agm010134249
data_agm010134249
_cell_length_a     9.42479
_cell_length_b     9.42479
_cell_length_c     5.53662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       425.91120
_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 0.95220 0.19093 0.75000 1.00000
  Er2 Er 0.04780 0.80907 0.25000 1.00000
  Er3 Er 0.19093 0.23873 0.25000 1.00000
  Er4 Er 0.23873 0.04780 0.75000 1.00000
  Er5 Er 0.76127 0.95220 0.25000 1.00000
  Er6 Er 0.80907 0.76127 0.75000 1.00000
  Tm1 Tm 0.90489 0.38117 0.25000 1.00000
  Tm2 Tm 0.09511 0.61883 0.75000 1.00000
  Tm3 Tm 0.33333 0.66667 0.25000 1.00000
  Tm4 Tm 0.38117 0.47627 0.75000 1.00000
  Tm5 Tm 0.47627 0.09511 0.25000 1.00000
  Tm6 Tm 0.52373 0.90489 0.75000 1.00000
  Tm7 Tm 0.61883 0.52373 0.25000 1.00000
  Tm8 Tm 0.66667 0.33333 0.75000 1.00000
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