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Ca(PmDy3)2

Alexandria ALEX

Alex-ID: agm005683312 · Space group: P-1 (#2)

Basic Information

Formula
Ca(PmDy3)2
Alex-ID
agm005683312
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
592.26
ų
Cell a
7.2339
Å
Cell b
12.5940
Å
Cell c
11.5295
Å
α angle
133.60
°
β angle
51.14
°
γ angle
115.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PmDy3)2
Ca
2.00 · 11.1%
Pm
4.00 · 22.2%
Dy
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-77.5161
eV
Raw total energy
-77.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
24.6818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1970_spg2

Decomposition

Pm2Dy7 Pm3Dy5 Ca

Computed at

2023-07-06 15:25:28.233519

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: agm005683312).

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 agm005683312
data_agm005683312
_cell_length_a     7.23385
_cell_length_b     12.59400
_cell_length_c     11.52945
_cell_angle_alpha  133.60295
_cell_angle_beta   51.13851
_cell_angle_gamma  115.56941
_cell_volume       592.25993
_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
  Ca1 Ca 0.37777 0.14539 0.97985 1.00000
  Ca2 Ca 0.62223 0.85461 0.02015 1.00000
  Pm1 Pm 0.45599 0.51665 0.68142 1.00000
  Pm2 Pm 0.92519 0.33460 0.82915 1.00000
  Pm3 Pm 0.54401 0.48335 0.31858 1.00000
  Pm4 Pm 0.07481 0.66540 0.17085 1.00000
  Dy1 Dy 0.21585 0.81213 0.64015 1.00000
  Dy2 Dy 0.04265 0.48393 0.31881 1.00000
  Dy3 Dy 0.78415 0.18787 0.35985 1.00000
  Dy4 Dy 0.95735 0.51607 0.68119 1.00000
  Dy5 Dy 0.75781 0.99724 0.48783 1.00000
  Dy6 Dy 0.58078 0.66413 0.16971 1.00000
  Dy7 Dy 0.24219 0.00276 0.51217 1.00000
  Dy8 Dy 0.41922 0.33587 0.83029 1.00000
  Dy9 Dy 0.11408 0.84943 0.02052 1.00000
  Dy10 Dy 0.27991 0.18525 0.35676 1.00000
  Dy11 Dy 0.88592 0.15057 0.97948 1.00000
  Dy12 Dy 0.72009 0.81475 0.64324 1.00000
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