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AcPm2Ho7

Alexandria ALEX

Alex-ID: agm005867565 · Space group: Immm (#71)

Basic Information

Formula
AcPm2Ho7
Alex-ID
agm005867565
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.57
ų
Cell a
3.6736
Å
Cell b
10.4607
Å
Cell c
10.4607
Å
α angle
109.25
°
β angle
100.13
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2Ho7
Ac
1.00 · 10.0%
Pm
2.00 · 20.0%
Ho
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3213
eV/atom
Formation energy
0.3163
eV/atom
Corrected total energy
-42.4960
eV
Raw total energy
-42.4959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
15.3240
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_356_spg71

Decomposition

Pm2Ho7 Ac

Computed at

2023-07-27 10:30:14.093831

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: agm005867565).

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 agm005867565
data_agm005867565
_cell_length_a     3.67355
_cell_length_b     10.46066
_cell_length_c     10.46066
_cell_angle_alpha  109.25215
_cell_angle_beta   100.12768
_cell_angle_gamma  100.12751
_cell_volume       361.57025
_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 0.50000 0.81750 0.18250 1.00000
  Pm2 Pm 0.50000 0.18250 0.81750 1.00000
  Ho1 Ho 1.00000 0.65990 0.34010 1.00000
  Ho2 Ho 0.00000 0.34010 0.65990 1.00000
  Ho3 Ho 0.25396 0.09420 0.41293 1.00000
  Ho4 Ho 0.74604 0.90580 0.58707 1.00000
  Ho5 Ho 0.25396 0.41293 0.09420 1.00000
  Ho6 Ho 0.74604 0.58707 0.90580 1.00000
  Ho7 Ho 0.50000 0.50000 0.50000 1.00000
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