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AcPmSmDy2

Alexandria ALEX

Alex-ID: agm005000384 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcPmSmDy2
Alex-ID
agm005000384
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.99
ų
Cell a
6.4716
Å
Cell b
6.5931
Å
Cell c
9.3206
Å
α angle
110.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmSmDy2
Ac
2.00 · 20.0%
Pm
2.00 · 20.0%
Sm
2.00 · 20.0%
Dy
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3678
eV/atom
Formation energy
0.3628
eV/atom
Corrected total energy
-41.9520
eV
Raw total energy
-41.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
16.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

PmSm3Dy4 Pm3SmDy4 Ac

Computed at

2022-07-05 00:22:56.880782

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: agm005000384).

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 agm005000384
data_agm005000384
_cell_length_a     6.47161
_cell_length_b     6.59314
_cell_length_c     9.32057
_cell_angle_alpha  110.71305
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.98689
_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 0.25000 0.65740 0.31480 1.00000
  Ac2 Ac 0.75000 0.34260 0.68520 1.00000
  Pm1 Pm 0.25000 0.84781 0.69563 1.00000
  Pm2 Pm 0.75000 0.15219 0.30437 1.00000
  Sm1 Sm 0.75000 0.77922 0.55844 1.00000
  Sm2 Sm 0.25000 0.22078 0.44156 1.00000
  Dy1 Dy 0.50000 0.24303 1.00000 1.00000
  Dy2 Dy 0.00000 0.75697 0.00000 1.00000
  Dy3 Dy 0.50000 0.75697 0.00000 1.00000
  Dy4 Dy 0.00000 0.24303 1.00000 1.00000
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