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Er3Th3Tc2

Alexandria ALEX

Alex-ID: agm005578469 · Space group: Cmcm (#63)

Basic Information

Formula
Er3Th3Tc2
Alex-ID
agm005578469
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
459.68
ų
Cell a
3.5899
Å
Cell b
7.0847
Å
Cell c
18.6832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Th3Tc2
Er
6.00 · 37.5%
Th
6.00 · 37.5%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-112.8253
eV
Raw total energy
-112.8253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1005
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_205_spg63

Decomposition

Er2ThTc Th7Tc3 Th

Computed at

2023-06-06 10:57:40.868164

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: agm005578469).

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 agm005578469
data_agm005578469
_cell_length_a     3.58993
_cell_length_b     7.08471
_cell_length_c     18.68319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.67626
_cell_volume       459.67705
_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 0.93178 0.86356 0.41771 1.00000
  Er2 Er 0.06822 0.13644 0.91771 1.00000
  Er3 Er 0.93178 0.86356 0.08229 1.00000
  Er4 Er 0.06822 0.13644 0.58229 1.00000
  Er5 Er 0.69680 0.39360 0.25000 1.00000
  Er6 Er 0.30320 0.60640 0.75000 1.00000
  Th1 Th 0.67616 0.35232 0.43797 1.00000
  Th2 Th 0.32384 0.64768 0.93797 1.00000
  Th3 Th 0.67616 0.35232 0.06203 1.00000
  Th4 Th 0.32384 0.64768 0.56203 1.00000
  Th5 Th 0.43975 0.87951 0.25000 1.00000
  Th6 Th 0.56025 0.12049 0.75000 1.00000
  Tc1 Tc 0.70387 0.40773 0.84896 1.00000
  Tc2 Tc 0.29613 0.59227 0.34896 1.00000
  Tc3 Tc 0.70387 0.40773 0.65104 1.00000
  Tc4 Tc 0.29613 0.59227 0.15104 1.00000
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