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PmDyYTm3

Alexandria ALEX

Alex-ID: agm049783530 · Space group: P2_1/m (#11)

Basic Information

Formula
PmDyYTm3
Alex-ID
agm049783530
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
376.05
ų
Cell a
9.4749
Å
Cell b
3.5690
Å
Cell c
11.8530
Å
α angle
90.00
°
β angle
110.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyYTm3
Pm
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-58.4887
eV
Raw total energy
-58.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
16.3012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_26_spg2

Decomposition

Pm3Dy5 PmTm2 DyTm5 PmY2

Computed at

2024-12-06 11:17:57

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: agm049783530).

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 agm049783530
data_agm049783530
_cell_length_a     9.47487
_cell_length_b     3.56902
_cell_length_c     11.85304
_cell_angle_alpha  90.00000
_cell_angle_beta   110.25084
_cell_angle_gamma  90.00000
_cell_volume       376.04660
_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
  Pm1 Pm 0.37074 0.25000 0.87290 1.00000
  Pm2 Pm 0.62926 0.75000 0.12710 1.00000
  Dy1 Dy 0.87560 0.25000 0.37727 1.00000
  Dy2 Dy 0.12440 0.75000 0.62273 1.00000
  Y1 Y 0.68210 0.75000 0.84456 1.00000
  Y2 Y 0.31790 0.25000 0.15544 1.00000
  Tm1 Tm 0.93488 0.25000 0.09797 1.00000
  Tm2 Tm 0.56877 0.75000 0.40586 1.00000
  Tm3 Tm 0.18083 0.75000 0.34791 1.00000
  Tm4 Tm 0.06512 0.75000 0.90203 1.00000
  Tm5 Tm 0.81917 0.25000 0.65209 1.00000
  Tm6 Tm 0.43123 0.25000 0.59414 1.00000
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