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Ce2PrMgAs4

Alexandria ALEX

Alex-ID: agm004862233 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce2PrMgAs4
Alex-ID
agm004862233
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.21
ų
Cell a
4.2334
Å
Cell b
7.2252
Å
Cell c
7.2932
Å
α angle
69.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrMgAs4
Ce
2.00 · 25.0%
Pr
1.00 · 12.5%
Mg
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-1.1659
eV/atom
Corrected total energy
-46.1712
eV
Raw total energy
-46.1712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
8.0549
Total magnetisation
0.9172
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Ce3As4 CePrAs2 Mg3As2

Computed at

2022-07-17 02:55:38.982512

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: agm004862233).

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 agm004862233
data_agm004862233
_cell_length_a     4.23343
_cell_length_b     7.22518
_cell_length_c     7.29324
_cell_angle_alpha  69.68572
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99967
_cell_volume       209.20520
_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 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.75723 0.74427 1.00000
  As2 As 1.00000 0.24277 0.25572 1.00000
  As3 As 0.50000 0.75022 0.25736 1.00000
  As4 As 0.50000 0.24979 0.74264 1.00000
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