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Ac2PmDyHo

Alexandria ALEX

Alex-ID: agm004998331 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ac2PmDyHo
Alex-ID
agm004998331
Elements
4
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
387.40
ų
Cell a
6.6822
Å
Cell b
9.0144
Å
Cell c
6.4314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmDyHo
Ac
4.00 · 40.0%
Pm
2.00 · 20.0%
Dy
2.00 · 20.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
0.2757
eV/atom
Corrected total energy
-41.5421
eV
Raw total energy
-41.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
12.7235
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

ABCD2_1856_spg13

Decomposition

Pm2DyHo6 Pm3DyHo4 Pm3Dy5 Ac

Computed at

2022-08-04 13:22:47.194991

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: agm004998331).

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 agm004998331
data_agm004998331
_cell_length_a     6.68223
_cell_length_b     9.01444
_cell_length_c     6.43138
_cell_angle_alpha  89.99778
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.40433
_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 0.71106 0.70268 0.75001 1.00000
  Ac2 Ac 0.71106 0.29732 0.74999 1.00000
  Ac3 Ac 0.28894 0.70268 0.25001 1.00000
  Ac4 Ac 0.28894 0.29732 0.24999 1.00000
  Pm1 Pm 0.58015 0.00000 0.25000 1.00000
  Pm2 Pm 0.41985 0.00000 0.75000 1.00000
  Dy1 Dy 0.18293 0.50000 0.75000 1.00000
  Dy2 Dy 0.81707 0.50000 0.25000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
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