Navigation

HEAS Data Platform · Materials Science Database

Ac4PmP5

Alexandria ALEX

Alex-ID: agm006106545 · Space group: I4/m (#87)

Basic Information

Formula
Ac4PmP5
Alex-ID
agm006106545
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
299.15
ų
Cell a
6.2163
Å
Cell b
7.6015
Å
Cell c
7.6015
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PmP5
Ac
4.00 · 40.0%
Pm
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.4637
eV/atom
Corrected total energy
-62.8704
eV
Raw total energy
-62.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1065
eV
DOS at Fermi level
1.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

PmP AcP

Computed at

2023-10-17 20:56:34

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: agm006106545).

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 agm006106545
data_agm006106545
_cell_length_a     6.21634
_cell_length_b     7.60155
_cell_length_c     7.60155
_cell_angle_alpha  80.37561
_cell_angle_beta   65.86509
_cell_angle_gamma  65.86508
_cell_volume       299.14784
_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 0.40231 0.39748 0.79998 1.00000
  Ac2 Ac 0.79979 0.79998 0.60252 1.00000
  Ac3 Ac 0.20228 0.20002 0.39748 1.00000
  Ac4 Ac 0.59977 0.60252 0.20002 1.00000
  Pm1 Pm 0.00092 0.00000 0.00000 1.00000
  P1 P 0.90462 0.38756 0.80537 1.00000
  P2 P 0.29219 0.80537 0.61244 1.00000
  P3 P 0.71000 0.19463 0.38756 1.00000
  P4 P 0.09756 0.61244 0.19463 1.00000
  P5 P 0.50087 0.00000 0.00000 1.00000
Get direct link