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Ac4PmNd2

Alexandria ALEX

Alex-ID: agm003461216 · Space group: Imma (#74)

Basic Information

Formula
Ac4PmNd2
Alex-ID
agm003461216
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
582.59
ų
Cell a
7.3393
Å
Cell b
9.6380
Å
Cell c
9.6380
Å
α angle
80.00
°
β angle
67.62
°
γ angle
67.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PmNd2
Ac
8.00 · 57.1%
Pm
2.00 · 14.3%
Nd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2518
eV/atom
Formation energy
0.2511
eV/atom
Corrected total energy
-57.9429
eV
Raw total energy
-57.9429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_950_spg74

Decomposition

Pm2Nd Ac Nd

Computed at

2022-02-28 21:21:57.569047

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: agm003461216).

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 agm003461216
data_agm003461216
_cell_length_a     7.33926
_cell_length_b     9.63801
_cell_length_c     9.63801
_cell_angle_alpha  80.00162
_cell_angle_beta   67.62013
_cell_angle_gamma  67.62013
_cell_volume       582.59436
_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 0.15320 0.35395 0.33964 1.00000
  Ac2 Ac 0.15320 0.83964 0.85395 1.00000
  Ac3 Ac 0.24327 0.23844 0.73844 1.00000
  Ac4 Ac 0.77985 0.23844 0.73844 1.00000
  Ac5 Ac 0.22015 0.76156 0.26156 1.00000
  Ac6 Ac 0.84680 0.16036 0.14605 1.00000
  Ac7 Ac 0.75673 0.76156 0.26156 1.00000
  Ac8 Ac 0.84680 0.64605 0.66036 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.27589 0.97411 0.47411 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.72411 0.02589 0.52589 1.00000
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