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ErThZn10

Alexandria ALEX

Alex-ID: agm005594841 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
ErThZn10
Alex-ID
agm005594841
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
209.01
ų
Cell a
4.2206
Å
Cell b
5.3643
Å
Cell c
9.2319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThZn10
Er
1.00 · 8.3%
Th
1.00 · 8.3%
Zn
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-27.6734
eV
Raw total energy
-27.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

ErZn3 ThZn4 Th3Zn22

Computed at

2023-06-09 07:10:59.853537

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: agm005594841).

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 agm005594841
data_agm005594841
_cell_length_a     4.22058
_cell_length_b     5.36430
_cell_length_c     9.23192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.01472
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.32557 1.00000
  Zn2 Zn 0.00000 0.50000 0.84064 1.00000
  Zn3 Zn 0.00000 0.50000 0.15936 1.00000
  Zn4 Zn 0.00000 0.00000 0.67443 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Zn7 Zn 0.50000 0.25161 0.24922 1.00000
  Zn8 Zn 0.50000 0.74839 0.75078 1.00000
  Zn9 Zn 0.50000 0.74839 0.24922 1.00000
  Zn10 Zn 0.50000 0.25161 0.75078 1.00000
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