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Ac5PrNd2Y

Alexandria ALEX

Alex-ID: agm005153440 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5PrNd2Y
Alex-ID
agm005153440
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
742.05
ų
Cell a
5.9999
Å
Cell b
11.3516
Å
Cell c
11.2967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5PrNd2Y
Ac
10.00 · 55.6%
Pr
2.00 · 11.1%
Nd
4.00 · 22.2%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
0.1395
eV/atom
Corrected total energy
-80.1575
eV
Raw total energy
-80.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
29.1998
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrNd3Y4 Pr3Nd3Y2 Ac Nd

Computed at

2023-01-19 21:41:56.029312

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: agm005153440).

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 agm005153440
data_agm005153440
_cell_length_a     5.99986
_cell_length_b     11.35164
_cell_length_c     11.29672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.32373
_cell_volume       742.04589
_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
  Ac1 Ac 0.37357 0.74715 0.01766 1.00000
  Ac2 Ac 0.72345 0.44691 0.82094 1.00000
  Ac3 Ac 0.48743 0.97486 0.74736 1.00000
  Ac4 Ac 0.29696 0.59391 0.70353 1.00000
  Ac5 Ac 0.98920 0.97839 0.51120 1.00000
  Ac6 Ac 0.62643 0.25285 0.51766 1.00000
  Ac7 Ac 0.27655 0.55309 0.32094 1.00000
  Ac8 Ac 0.51257 0.02514 0.24736 1.00000
  Ac9 Ac 0.70304 0.40609 0.20353 1.00000
  Ac10 Ac 0.01080 0.02161 0.01120 1.00000
  Pr1 Pr 0.59414 0.18829 0.96785 1.00000
  Pr2 Pr 0.40586 0.81171 0.46785 1.00000
  Nd1 Nd 0.88557 0.77115 0.80039 1.00000
  Nd2 Nd 0.11624 0.23248 0.74195 1.00000
  Nd3 Nd 0.11443 0.22885 0.30039 1.00000
  Nd4 Nd 0.88376 0.76752 0.24195 1.00000
  Y1 Y 0.80855 0.61709 0.51308 1.00000
  Y2 Y 0.19145 0.38291 0.01308 1.00000
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