Pr4Dy11Tm9

Alexandria ALEX

Alex-ID: agm005751775 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Pr4Dy11Tm9

Alex-ID

agm005751775

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

767.23

Å³

Cell a

3.5887

Cell b

15.4574

Cell c

15.4574

α angle

116.52

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr4Dy11Tm9

4.00 · 16.7%

11.00 · 45.8%

9.00 · 37.5%

Energy & Stability

Energy above hull

0.0518

eV/atom

Formation energy

0.0466

eV/atom

Corrected total energy

-108.9032

Raw total energy

-108.9032

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0031

DOS at Fermi level

31.8728

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

PrDy5 DyTm5 Pr

Computed at

2023-07-11 05:50:41.814412

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: agm005751775).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005751775
data_agm005751775
_cell_length_a     3.58867
_cell_length_b     15.45736
_cell_length_c     15.45736
_cell_angle_alpha  116.51832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       767.23108
_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
  Pr1 Pr 0.50000 0.58313 0.75964 1.00000
  Pr2 Pr 0.50000 0.41687 0.24036 1.00000
  Pr3 Pr 0.50000 0.75964 0.58313 1.00000
  Pr4 Pr 0.50000 0.24036 0.41687 1.00000
  Dy1 Dy 0.00000 0.59506 0.96769 1.00000
  Dy2 Dy 0.00000 0.40494 0.03231 1.00000
  Dy3 Dy 0.00000 0.96769 0.59506 1.00000
  Dy4 Dy 0.00000 0.03231 0.40494 1.00000
  Dy5 Dy 0.00000 0.62402 0.37598 1.00000
  Dy6 Dy 0.00000 0.37598 0.62402 1.00000
  Dy7 Dy 0.00000 0.81268 0.18732 1.00000
  Dy8 Dy 0.00000 0.18732 0.81268 1.00000
  Dy9 Dy 0.00000 0.00000 0.00000 1.00000
  Dy10 Dy 0.00000 0.79064 0.79064 1.00000
  Dy11 Dy 0.00000 0.20936 0.20936 1.00000
  Tm1 Tm 0.50000 0.61338 0.17460 1.00000
  Tm2 Tm 0.50000 0.38662 0.82540 1.00000
  Tm3 Tm 0.50000 0.17460 0.61338 1.00000
  Tm4 Tm 0.50000 0.82540 0.38662 1.00000
  Tm5 Tm 0.50000 0.79738 0.98560 1.00000
  Tm6 Tm 0.50000 0.20262 0.01440 1.00000
  Tm7 Tm 0.50000 0.98560 0.79738 1.00000
  Tm8 Tm 0.50000 0.01440 0.20262 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000

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