Navigation

HEAS Data Platform · Materials Science Database

AcLa2Pr2Cd5

Alexandria ALEX

Alex-ID: agm005137125 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
AcLa2Pr2Cd5
Alex-ID
agm005137125
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
614.10
ų
Cell a
5.0993
Å
Cell b
10.9740
Å
Cell c
10.9740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2Pr2Cd5
Ac
2.00 · 10.0%
La
4.00 · 20.0%
Pr
4.00 · 20.0%
Cd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-59.7813
eV
Raw total energy
-59.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

La2PrCd3 LaPr2Cd3 AcCd

Computed at

2022-07-14 17:41:36.402175

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: agm005137125).

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 agm005137125
data_agm005137125
_cell_length_a     5.09927
_cell_length_b     10.97397
_cell_length_c     10.97397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       614.09592
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.67681 0.17681 1.00000
  La2 La 0.00000 0.32319 0.82319 1.00000
  La3 La 0.00000 0.17681 0.32319 1.00000
  La4 La 0.00000 0.82319 0.67681 1.00000
  Pr1 Pr 0.00000 0.12277 0.62277 1.00000
  Pr2 Pr 0.00000 0.87723 0.37723 1.00000
  Pr3 Pr 0.00000 0.62277 0.87723 1.00000
  Pr4 Pr 0.00000 0.37723 0.12277 1.00000
  Cd1 Cd 0.50000 0.20004 0.07116 1.00000
  Cd2 Cd 0.50000 0.79996 0.92884 1.00000
  Cd3 Cd 0.50000 0.07116 0.79996 1.00000
  Cd4 Cd 0.50000 0.70004 0.42884 1.00000
  Cd5 Cd 0.50000 0.92884 0.20004 1.00000
  Cd6 Cd 0.50000 0.29996 0.57116 1.00000
  Cd7 Cd 0.50000 0.57116 0.70004 1.00000
  Cd8 Cd 0.50000 0.42884 0.29996 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
Get direct link