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CaPm3Zn4

Alexandria ALEX

Alex-ID: agm017196194 · Space group: I4/mmm (#139)

Basic Information

Formula
CaPm3Zn4
Alex-ID
agm017196194
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.47
ų
Cell a
8.2018
Å
Cell b
8.2018
Å
Cell c
8.2018
Å
α angle
143.23
°
β angle
143.23
°
γ angle
52.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm3Zn4
Ca
1.00 · 12.5%
Pm
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2970
eV/atom
Corrected total energy
-23.7426
eV
Raw total energy
-23.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CaPmZn2 PmZn

Computed at

2024-07-20 13:13:47.885793

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: agm017196194).

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 agm017196194
data_agm017196194
_cell_length_a     8.20184
_cell_length_b     8.20184
_cell_length_c     8.20184
_cell_angle_alpha  143.23265
_cell_angle_beta   143.23265
_cell_angle_gamma  52.97630
_cell_volume       196.46919
_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 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.74802 0.74802 0.00000 1.00000
  Pm3 Pm 0.25198 0.25198 0.00000 1.00000
  Zn1 Zn 0.37415 0.87415 0.50000 1.00000
  Zn2 Zn 0.62585 0.12585 0.50000 1.00000
  Zn3 Zn 0.12585 0.62585 0.50000 1.00000
  Zn4 Zn 0.87415 0.37415 0.50000 1.00000
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