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Ca4Pm2Zn

Alexandria ALEX

Alex-ID: agm018569102 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Pm2Zn
Alex-ID
agm018569102
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.81
ų
Cell a
17.7300
Å
Cell b
17.7300
Å
Cell c
17.7300
Å
α angle
167.78
°
β angle
167.78
°
γ angle
17.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pm2Zn
Ca
4.00 · 57.1%
Pm
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.0607
eV/atom
Corrected total energy
-19.2126
eV
Raw total energy
-19.2126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
9.4011
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Pm2Zn Ca

Computed at

2025-06-09 17:11:18

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: agm018569102).

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 agm018569102
data_agm018569102
_cell_length_a     17.72998
_cell_length_b     17.72998
_cell_length_c     17.72998
_cell_angle_alpha  167.77704
_cell_angle_beta   167.77704
_cell_angle_gamma  17.31898
_cell_volume       249.80758
_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 0.70947 0.70947 0.00000 1.00000
  Ca2 Ca 0.29053 0.29053 0.00000 1.00000
  Ca3 Ca 0.87235 0.87235 0.00000 1.00000
  Ca4 Ca 0.12765 0.12765 0.00000 1.00000
  Pm1 Pm 0.54826 0.54826 0.00000 1.00000
  Pm2 Pm 0.45174 0.45174 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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