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Ac2PmNd5Sm

Alexandria ALEX

Alex-ID: agm005165458 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2PmNd5Sm
Alex-ID
agm005165458
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
677.13
ų
Cell a
5.8906
Å
Cell b
10.8025
Å
Cell c
11.0602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmNd5Sm
Ac
4.00 · 22.2%
Pm
2.00 · 11.1%
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
0.1329
eV/atom
Corrected total energy
-80.7141
eV
Raw total energy
-80.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
25.4236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmNd3Sm4 Pm2Nd Ac Nd

Computed at

2023-01-16 13:23:29.000105

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: agm005165458).

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 agm005165458
data_agm005165458
_cell_length_a     5.89058
_cell_length_b     10.80252
_cell_length_c     11.06019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.82192
_cell_volume       677.13024
_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 0.88140 0.76281 0.82233 1.00000
  Ac2 Ac 0.11270 0.22541 0.73165 1.00000
  Ac3 Ac 0.11860 0.23719 0.32233 1.00000
  Ac4 Ac 0.88730 0.77459 0.23165 1.00000
  Pm1 Pm 0.79213 0.58427 0.50741 1.00000
  Pm2 Pm 0.20787 0.41573 0.00741 1.00000
  Nd1 Nd 0.39467 0.78934 0.02373 1.00000
  Nd2 Nd 0.71686 0.43373 0.80840 1.00000
  Nd3 Nd 0.48025 0.96050 0.74170 1.00000
  Nd4 Nd 0.29591 0.59182 0.70112 1.00000
  Nd5 Nd 0.98025 0.96050 0.52482 1.00000
  Nd6 Nd 0.60533 0.21066 0.52373 1.00000
  Nd7 Nd 0.28314 0.56627 0.30840 1.00000
  Nd8 Nd 0.51975 0.03950 0.24170 1.00000
  Nd9 Nd 0.70409 0.40818 0.20112 1.00000
  Nd10 Nd 0.01975 0.03950 0.02482 1.00000
  Sm1 Sm 0.58942 0.17884 0.96281 1.00000
  Sm2 Sm 0.41058 0.82116 0.46281 1.00000
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