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Ac(PmHo)4

Alexandria ALEX

Alex-ID: agm003597124 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(PmHo)4
Alex-ID
agm003597124
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
304.40
ų
Cell a
5.1152
Å
Cell b
8.1271
Å
Cell c
8.1271
Å
α angle
84.32
°
β angle
71.66
°
γ angle
71.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PmHo)4
Ac
1.00 · 11.1%
Pm
4.00 · 44.4%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-41.1285
eV
Raw total energy
-41.1285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8051
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Pm3Ho5 Ac Pm

Computed at

2022-04-07 14:58:31.062915

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: agm003597124).

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 agm003597124
data_agm003597124
_cell_length_a     5.11521
_cell_length_b     8.12709
_cell_length_c     8.12709
_cell_angle_alpha  84.31630
_cell_angle_beta   71.65724
_cell_angle_gamma  71.65724
_cell_volume       304.39738
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.66617 0.33394 0.33372 1.00000
  Pm2 Pm 0.33383 0.66606 0.66628 1.00000
  Pm3 Pm 0.99989 0.66628 0.33394 1.00000
  Pm4 Pm 0.00011 0.33372 0.66606 1.00000
  Ho1 Ho 0.66996 0.66018 0.99990 1.00000
  Ho2 Ho 0.33004 0.33982 0.00010 1.00000
  Ho3 Ho 0.66986 0.00010 0.66018 1.00000
  Ho4 Ho 0.33014 0.99990 0.33982 1.00000
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