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Dy14TmIn

Alexandria ALEX

Alex-ID: agm005802480 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy14TmIn
Alex-ID
agm005802480
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
490.91
ų
Cell a
7.0170
Å
Cell b
7.0170
Å
Cell c
9.9700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy14TmIn
Dy
14.00 · 87.5%
Tm
1.00 · 6.3%
In
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.0282
eV/atom
Corrected total energy
-72.1454
eV
Raw total energy
-72.1454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.4088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Dy5Tm Dy2In Dy

Computed at

2023-07-18 18:35:28.759307

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: agm005802480).

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 agm005802480
data_agm005802480
_cell_length_a     7.01702
_cell_length_b     7.01702
_cell_length_c     9.97005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99792
_cell_volume       490.91156
_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 0.37490 0.62510 0.50000 1.00000
  Dy2 Dy 0.87493 0.12507 0.50000 1.00000
  Dy3 Dy 0.87488 0.62452 0.00000 1.00000
  Dy4 Dy 0.87507 0.62525 0.50000 1.00000
  Dy5 Dy 0.37548 0.12512 0.00000 1.00000
  Dy6 Dy 0.37475 0.12493 0.50000 1.00000
  Dy7 Dy 0.62505 0.87506 0.75274 1.00000
  Dy8 Dy 0.62505 0.87506 0.24726 1.00000
  Dy9 Dy 0.12494 0.37495 0.75274 1.00000
  Dy10 Dy 0.12494 0.37495 0.24726 1.00000
  Dy11 Dy 0.12488 0.87512 0.75300 1.00000
  Dy12 Dy 0.12488 0.87512 0.24700 1.00000
  Dy13 Dy 0.62502 0.37498 0.75256 1.00000
  Dy14 Dy 0.62502 0.37498 0.24744 1.00000
  Tm1 Tm 0.37506 0.62494 0.00000 1.00000
  In1 In 0.87515 0.12485 0.00000 1.00000
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