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Ca2Pm5Dy4

Alexandria ALEX

Alex-ID: agm005668242 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pm5Dy4
Alex-ID
agm005668242
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.90
ų
Cell a
9.3380
Å
Cell b
9.3380
Å
Cell c
10.8357
Å
α angle
55.52
°
β angle
142.41
°
γ angle
137.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm5Dy4
Ca
2.00 · 18.2%
Pm
5.00 · 45.5%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
0.1846
eV/atom
Corrected total energy
-44.1411
eV
Raw total energy
-44.1411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_296_spg12

Decomposition

Pm3Dy5 Ca Pm

Computed at

2023-06-21 11:05:21.086772

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: agm005668242).

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 agm005668242
data_agm005668242
_cell_length_a     9.33795
_cell_length_b     9.33796
_cell_length_c     10.83574
_cell_angle_alpha  55.51897
_cell_angle_beta   142.40683
_cell_angle_gamma  137.51769
_cell_volume       388.90188
_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 0.14295 0.20194 0.34489 1.00000
  Ca2 Ca 0.85705 0.79806 0.65511 1.00000
  Pm1 Pm 0.45030 0.17147 0.10245 1.00000
  Pm2 Pm 0.54970 0.82853 0.89755 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.93098 0.65215 0.10245 1.00000
  Pm5 Pm 0.06902 0.34785 0.89755 1.00000
  Dy1 Dy 0.19596 0.41969 0.61565 1.00000
  Dy2 Dy 0.80404 0.58031 0.38435 1.00000
  Dy3 Dy 0.39218 0.74589 0.13807 1.00000
  Dy4 Dy 0.60782 0.25411 0.86193 1.00000
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