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Ac6PrNd5

Alexandria ALEX

Alex-ID: agm006118612 · Space group: Immm (#71)

Basic Information

Formula
Ac6PrNd5
Alex-ID
agm006118612
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
478.69
ų
Cell a
5.5054
Å
Cell b
10.5944
Å
Cell c
10.1481
Å
α angle
121.47
°
β angle
105.73
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PrNd5
Pr
1.00 · 8.3%
Ac
6.00 · 50.0%
Nd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-52.9839
eV
Raw total energy
-52.9839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.9905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PrNd2 Ac Nd

Computed at

2023-09-04 03:26:08.570601

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: agm006118612).

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 agm006118612
data_agm006118612
_cell_length_a     5.50543
_cell_length_b     10.59444
_cell_length_c     10.14812
_cell_angle_alpha  121.47159
_cell_angle_beta   105.72866
_cell_angle_gamma  89.98554
_cell_volume       478.68685
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.83326 0.58274 0.66633 1.00000
  Ac2 Ac 0.83316 0.08359 0.66632 1.00000
  Ac3 Ac 0.50010 0.74944 0.00001 1.00000
  Ac4 Ac 0.49990 0.25056 0.99999 1.00000
  Ac5 Ac 0.16684 0.91641 0.33368 1.00000
  Ac6 Ac 0.16674 0.41726 0.33367 1.00000
  Nd1 Nd 0.66667 0.16668 0.33335 1.00000
  Nd2 Nd 0.33318 0.33317 0.66633 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66682 0.66683 0.33367 1.00000
  Nd5 Nd 0.33333 0.83332 0.66665 1.00000
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