Navigation

HEAS Data Platform · Materials Science Database

Ac2Pm2Zn

Alexandria ALEX

Alex-ID: agm033705257 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Pm2Zn
Alex-ID
agm033705257
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.52
ų
Cell a
3.8061
Å
Cell b
3.8061
Å
Cell c
12.1425
Å
α angle
80.98
°
β angle
99.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm2Zn
Ac
2.00 · 40.0%
Pm
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-19.4940
eV
Raw total energy
-19.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
6.5504
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

Pm2Zn Ac

Computed at

2025-04-15 03:48:34

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: agm033705257).

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 agm033705257
data_agm033705257
_cell_length_a     3.80607
_cell_length_b     3.80607
_cell_length_c     12.14251
_cell_angle_alpha  80.98408
_cell_angle_beta   99.01592
_cell_angle_gamma  90.00507
_cell_volume       171.52451
_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
  Ac1 Ac 0.81256 0.18744 0.12473 1.00000
  Ac2 Ac 0.18744 0.81256 0.87527 1.00000
  Pm1 Pm 0.57298 0.42702 0.64618 1.00000
  Pm2 Pm 0.42702 0.57298 0.35382 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Get direct link