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Ac2PmNd3

Alexandria ALEX

Alex-ID: agm003424092 · Space group: Pnnm (#58)

Basic Information

Formula
Ac2PmNd3
Alex-ID
agm003424092
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
456.27
ų
Cell a
6.0263
Å
Cell b
10.3771
Å
Cell c
7.2962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmNd3
Ac
4.00 · 33.3%
Pm
2.00 · 16.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
0.0929
eV/atom
Corrected total energy
-53.4548
eV
Raw total energy
-53.4548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
17.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Pm2Nd Ac Nd

Computed at

2022-02-13 16:15:45.922369

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: agm003424092).

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 agm003424092
data_agm003424092
_cell_length_a     6.02629
_cell_length_b     10.37711
_cell_length_c     7.29620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.27128
_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 0.50000 0.83324 0.25038 1.00000
  Ac2 Ac 0.00000 0.33324 0.24962 1.00000
  Ac3 Ac 0.00000 0.66676 0.75038 1.00000
  Ac4 Ac 0.50000 0.16676 0.74962 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.83216 0.75007 1.00000
  Nd4 Nd 0.50000 0.16784 0.24993 1.00000
  Nd5 Nd 0.00000 0.33216 0.74993 1.00000
  Nd6 Nd 0.00000 0.66784 0.25007 1.00000
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