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La2Pr2Ag2C

Alexandria ALEX

Alex-ID: agm025853214 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr2Ag2C
Alex-ID
agm025853214
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.72
ų
Cell a
7.4950
Å
Cell b
7.4950
Å
Cell c
7.5181
Å
α angle
68.07
°
β angle
111.93
°
γ angle
149.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2Ag2C
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Ag
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-35.3698
eV
Raw total energy
-35.3698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
7.1717
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

PrAg La2C

Computed at

2025-06-07 13:52:03

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: agm025853214).

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 agm025853214
data_agm025853214
_cell_length_a     7.49503
_cell_length_b     7.49503
_cell_length_c     7.51810
_cell_angle_alpha  68.06917
_cell_angle_beta   111.93084
_cell_angle_gamma  149.83157
_cell_volume       195.71919
_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
  La1 La 0.81236 0.18764 0.80736 1.00000
  La2 La 0.18764 0.81236 0.19264 1.00000
  Pr1 Pr 0.52034 0.47966 0.77955 1.00000
  Pr2 Pr 0.47966 0.52034 0.22045 1.00000
  Ag1 Ag 0.87446 0.12554 0.42621 1.00000
  Ag2 Ag 0.12554 0.87446 0.57379 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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