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DyEr5ThIn2

Alexandria ALEX

Alex-ID: agm005177154 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
DyEr5ThIn2
Alex-ID
agm005177154
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
552.67
ų
Cell a
7.5616
Å
Cell b
7.5616
Å
Cell c
11.0460
Å
α angle
110.02
°
β angle
110.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5ThIn2
Dy
2.00 · 11.1%
Er
10.00 · 55.6%
Th
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2642
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-80.2290
eV
Raw total energy
-80.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.3342
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

DyErIn Er2In Er2Th

Computed at

2023-01-07 22:37:58.633130

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: agm005177154).

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 agm005177154
data_agm005177154
_cell_length_a     7.56165
_cell_length_b     7.56165
_cell_length_c     11.04603
_cell_angle_alpha  110.01578
_cell_angle_beta   110.01578
_cell_angle_gamma  90.00000
_cell_volume       552.67000
_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
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92077 0.42077 0.24880 1.00000
  Er2 Er 0.67197 0.17197 0.75120 1.00000
  Er3 Er 0.07923 0.57923 0.75120 1.00000
  Er4 Er 0.17197 0.07923 0.75120 1.00000
  Er5 Er 0.57923 0.67197 0.75120 1.00000
  Er6 Er 0.82803 0.92077 0.24880 1.00000
  Er7 Er 0.42077 0.32803 0.24880 1.00000
  Er8 Er 0.32803 0.82803 0.24880 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
  In1 In 0.12413 0.37587 0.00000 1.00000
  In2 In 0.62413 0.12413 1.00000 1.00000
  In3 In 0.37587 0.87587 0.00000 1.00000
  In4 In 0.87587 0.62413 0.00000 1.00000
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