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CaPm2DyIn4

Alexandria ALEX

Alex-ID: agm050495207 · Space group: P4/mmm (#123)

Basic Information

Formula
CaPm2DyIn4
Alex-ID
agm050495207
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
448.10
ų
Cell a
7.6266
Å
Cell b
7.6266
Å
Cell c
7.7040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2DyIn4
Ca
2.00 · 12.5%
Pm
4.00 · 25.0%
Dy
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.4612
eV/atom
Corrected total energy
-61.7506
eV
Raw total energy
-61.7506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3690
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Pm3DyIn4 PmDyIn2 Ca2PmIn3

Computed at

2025-02-27 02:52:00

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: agm050495207).

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 agm050495207
data_agm050495207
_cell_length_a     7.62659
_cell_length_b     7.62659
_cell_length_c     7.70401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.10270
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75480 0.75480 0.74790 1.00000
  In2 In 0.75480 0.75480 0.25210 1.00000
  In3 In 0.24520 0.24520 0.74790 1.00000
  In4 In 0.24520 0.24520 0.25210 1.00000
  In5 In 0.75480 0.24520 0.74790 1.00000
  In6 In 0.24520 0.75480 0.74790 1.00000
  In7 In 0.75480 0.24520 0.25210 1.00000
  In8 In 0.24520 0.75480 0.25210 1.00000
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