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Ac5(PmNd6)2

Alexandria ALEX

Alex-ID: agm005649740 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(PmNd6)2
Alex-ID
agm005649740
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
729.16
ų
Cell a
7.4176
Å
Cell b
9.0569
Å
Cell c
12.1631
Å
α angle
109.44
°
β angle
107.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(PmNd6)2
Ac
5.00 · 26.3%
Pm
2.00 · 10.5%
Nd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-84.5881
eV
Raw total energy
-84.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pm2Nd Ac Nd

Computed at

2023-06-26 00:55:57.650856

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: agm005649740).

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 agm005649740
data_agm005649740
_cell_length_a     7.41760
_cell_length_b     9.05689
_cell_length_c     12.16305
_cell_angle_alpha  109.43548
_cell_angle_beta   107.75356
_cell_angle_gamma  90.00000
_cell_volume       729.16174
_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 0.75436 0.51337 0.50871 1.00000
  Ac2 Ac 0.65241 0.08853 0.30482 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.34759 0.91147 0.69518 1.00000
  Ac5 Ac 0.24564 0.48663 0.49129 1.00000
  Pm1 Pm 0.74373 0.00000 1.00000 1.00000
  Pm2 Pm 0.25627 1.00000 0.00000 1.00000
  Nd1 Nd 0.85750 0.94340 0.71499 1.00000
  Nd2 Nd 0.45181 0.78925 0.39742 1.00000
  Nd3 Nd 0.94561 0.78925 0.39742 1.00000
  Nd4 Nd 0.36756 0.37734 0.21120 1.00000
  Nd5 Nd 0.84364 0.37734 0.21120 1.00000
  Nd6 Nd 0.54685 0.69089 0.09369 1.00000
  Nd7 Nd 0.45315 0.30911 0.90631 1.00000
  Nd8 Nd 0.63244 0.62266 0.78880 1.00000
  Nd9 Nd 0.15636 0.62266 0.78880 1.00000
  Nd10 Nd 0.54819 0.21075 0.60258 1.00000
  Nd11 Nd 0.05439 0.21075 0.60258 1.00000
  Nd12 Nd 0.14250 0.05660 0.28501 1.00000
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