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AcPm(NdHo2)2

Alexandria ALEX

Alex-ID: agm004866498 · Space group: Imma (#74)

Basic Information

Formula
AcPm(NdHo2)2
Alex-ID
agm004866498
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
559.91
ų
Cell a
9.6621
Å
Cell b
9.6621
Å
Cell c
12.0033
Å
α angle
128.40
°
β angle
128.40
°
γ angle
88.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm(NdHo2)2
Ac
2.00 · 12.5%
Pm
2.00 · 12.5%
Nd
4.00 · 25.0%
Ho
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4277
eV/atom
Formation energy
0.4230
eV/atom
Corrected total energy
-66.6676
eV
Raw total energy
-66.6676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
37.9820
Total magnetisation
1.1595
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

PmNdHo4 PmNd3Ho4 Ac

Computed at

2023-02-07 19:57:48.620426

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: agm004866498).

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 agm004866498
data_agm004866498
_cell_length_a     9.66207
_cell_length_b     9.66206
_cell_length_c     12.00327
_cell_angle_alpha  128.40104
_cell_angle_beta   128.40109
_cell_angle_gamma  88.35345
_cell_volume       559.90732
_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 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.99999 0.00000 1.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.26178 0.76374 0.01273 1.00000
  Ho2 Ho 0.73626 0.23823 0.48727 1.00000
  Ho3 Ho 0.26374 0.76176 0.51273 1.00000
  Ho4 Ho 0.73824 0.23626 0.98727 1.00000
  Ho5 Ho 0.74191 0.75787 0.99879 1.00000
  Ho6 Ho 0.74212 0.75809 0.50121 1.00000
  Ho7 Ho 0.25787 0.24192 0.49879 1.00000
  Ho8 Ho 0.25808 0.24213 0.00121 1.00000
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