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Er2Th4Al

Alexandria ALEX

Alex-ID: agm017751016 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2Th4Al
Alex-ID
agm017751016
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.01
ų
Cell a
16.5239
Å
Cell b
16.5239
Å
Cell c
16.5239
Å
α angle
167.69
°
β angle
167.69
°
γ angle
17.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Th4Al
Er
2.00 · 28.6%
Th
4.00 · 57.1%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-43.2418
eV
Raw total energy
-43.2418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9940
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_3020_spg1

Decomposition

Er2Al Th

Computed at

2025-06-08 20:22:53

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: agm017751016).

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 agm017751016
data_agm017751016
_cell_length_a     16.52385
_cell_length_b     16.52385
_cell_length_c     16.52385
_cell_angle_alpha  167.69169
_cell_angle_beta   167.69169
_cell_angle_gamma  17.44038
_cell_volume       205.00550
_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 0.05771 0.05771 0.00000 1.00000
  Er2 Er 0.94229 0.94229 0.00000 1.00000
  Th1 Th 0.21077 0.21077 0.00000 1.00000
  Th2 Th 0.78923 0.78923 0.00000 1.00000
  Th3 Th 0.36627 0.36627 0.00000 1.00000
  Th4 Th 0.63373 0.63373 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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