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Ac4CeP5

Alexandria ALEX

Alex-ID: agm006106533 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac4CeP5
Alex-ID
agm006106533
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
299.22
ų
Cell a
4.3951
Å
Cell b
4.3951
Å
Cell c
15.7984
Å
α angle
98.00
°
β angle
98.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CeP5
Ac
4.00 · 40.0%
Ce
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.4413
eV/atom
Corrected total energy
-63.8296
eV
Raw total energy
-63.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
6.1744
Total magnetisation
0.7349
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

CeP AcP

Computed at

2023-10-17 20:35:55

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: agm006106533).

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 agm006106533
data_agm006106533
_cell_length_a     4.39512
_cell_length_b     4.39512
_cell_length_c     15.79837
_cell_angle_alpha  97.99581
_cell_angle_beta   97.99581
_cell_angle_gamma  90.00000
_cell_volume       299.21571
_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 0.40163 0.40163 0.80327 1.00000
  Ac2 Ac 0.80073 0.80073 0.60146 1.00000
  Ac3 Ac 0.19927 0.19927 0.39854 1.00000
  Ac4 Ac 0.59837 0.59837 0.19673 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  P1 P 0.09482 0.09482 0.18965 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.90518 0.90518 0.81035 1.00000
  P4 P 0.30064 0.30064 0.60128 1.00000
  P5 P 0.69936 0.69936 0.39872 1.00000
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