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LaPrZr2(Al8Co3)2

Alexandria ALEX

Alex-ID: agm010699063 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaPrZr2(Al8Co3)2
Alex-ID
agm010699063
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
443.58
ų
Cell a
5.0009
Å
Cell b
6.8307
Å
Cell c
14.0203
Å
α angle
104.03
°
β angle
96.93
°
γ angle
103.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrZr2(Al8Co3)2
La
1.00 · 3.8%
Pr
1.00 · 3.8%
Zr
2.00 · 7.7%
Al
16.00 · 61.5%
Co
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-138.2234
eV
Raw total energy
-138.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
15.3595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6E16_2_spg1

Decomposition

Zr2(Al3Co)3 PrAl2 LaAl2 AlCo

Computed at

2024-06-28 14:20:18.635491

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: agm010699063).

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 agm010699063
data_agm010699063
_cell_length_a     5.00094
_cell_length_b     6.83070
_cell_length_c     14.02033
_cell_angle_alpha  104.03293
_cell_angle_beta   96.93436
_cell_angle_gamma  103.57166
_cell_volume       443.58172
_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 0.34492 0.04170 0.51329 1.00000
  Pr1 Pr 0.15027 0.00766 0.02878 1.00000
  Zr1 Zr 0.56353 0.34867 0.77951 1.00000
  Zr2 Zr 0.37134 0.57364 0.16163 1.00000
  Al1 Al 0.63301 0.08414 0.90597 1.00000
  Al2 Al 0.13563 0.32510 0.29868 1.00000
  Al3 Al 0.79545 0.57186 0.64968 1.00000
  Al4 Al 0.70577 0.99369 0.17578 1.00000
  Al5 Al 0.00302 0.25114 0.65986 1.00000
  Al6 Al 0.77595 0.33120 0.12149 1.00000
  Al7 Al 0.17523 0.60376 0.81382 1.00000
  Al8 Al 0.90133 0.64408 0.30815 1.00000
  Al9 Al 0.66387 0.94042 0.69923 1.00000
  Al10 Al 0.25173 0.95701 0.26715 1.00000
  Al11 Al 0.18326 0.93112 0.74018 1.00000
  Al12 Al 0.78055 0.01747 0.36984 1.00000
  Al13 Al 0.50439 0.55711 0.47951 1.00000
  Al14 Al 0.98918 0.49331 0.97309 1.00000
  Al15 Al 0.95947 0.40839 0.48396 1.00000
  Al16 Al 0.55524 0.65696 0.97575 1.00000
  Co1 Co 0.30878 0.59183 0.64152 1.00000
  Co2 Co 0.88447 0.69635 0.12586 1.00000
  Co3 Co 0.06307 0.22336 0.84248 1.00000
  Co4 Co 0.62389 0.30144 0.31512 1.00000
  Co5 Co 0.74762 0.75406 0.82408 1.00000
  Co6 Co 0.42901 0.69450 0.34560 1.00000
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