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Er4Th3

Alexandria ALEX

Alex-ID: agm005533769 · Space group: C2/m (#12)

Basic Information

Formula
Er4Th3
Alex-ID
agm005533769
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.19
ų
Cell a
5.0139
Å
Cell b
6.1660
Å
Cell c
7.8768
Å
α angle
82.49
°
β angle
90.00
°
γ angle
113.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Th3
Er
4.00 · 57.1%
Th
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-40.3006
eV
Raw total energy
-40.3006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
10.2871
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4_19_spg8

Decomposition

Er2Th Th

Computed at

2023-05-27 20:06:17.222063

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: agm005533769).

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 agm005533769
data_agm005533769
_cell_length_a     5.01389
_cell_length_b     6.16600
_cell_length_c     7.87681
_cell_angle_alpha  82.48532
_cell_angle_beta   89.99998
_cell_angle_gamma  113.98988
_cell_volume       220.19006
_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 0.42694 0.85388 0.71828 1.00000
  Er2 Er 0.14369 0.28737 0.57424 1.00000
  Er3 Er 0.85631 0.71263 0.42576 1.00000
  Er4 Er 0.57306 0.14612 0.28172 1.00000
  Th1 Th 0.28705 0.57410 0.13882 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.71295 0.42590 0.86118 1.00000
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