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Ce3AsP2

Alexandria ALEX

Alex-ID: agm005653205 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3AsP2
Alex-ID
agm005653205
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.79
ų
Cell a
4.4742
Å
Cell b
7.1556
Å
Cell c
9.8910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3AsP2
Ce
6.00 · 50.0%
As
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4218
eV/atom
Formation energy
-1.0507
eV/atom
Corrected total energy
-79.1499
eV
Raw total energy
-79.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
22.1550
Total magnetisation
6.0850
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

CeAs CeP

Computed at

2023-08-24 06:52:30.427243

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: agm005653205).

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 agm005653205
data_agm005653205
_cell_length_a     4.47422
_cell_length_b     7.15557
_cell_length_c     9.89102
_cell_angle_alpha  89.99937
_cell_angle_beta   90.00000
_cell_angle_gamma  108.21834
_cell_volume       300.79276
_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
  Ce1 Ce 0.63260 0.26521 0.05396 1.00000
  Ce2 Ce 0.10795 0.21590 0.75000 1.00000
  Ce3 Ce 0.63260 0.26521 0.44604 1.00000
  Ce4 Ce 0.89205 0.78410 0.25000 1.00000
  Ce5 Ce 0.36740 0.73479 0.94604 1.00000
  Ce6 Ce 0.36740 0.73479 0.55396 1.00000
  As1 As 0.23371 0.46741 0.25000 1.00000
  As2 As 0.76629 0.53259 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.49417 0.98835 0.25000 1.00000
  P4 P 0.50583 0.01165 0.75000 1.00000
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