Navigation

HEAS Data Platform · Materials Science Database

Ca2Pr3Er2

Alexandria ALEX

Alex-ID: agm017159094 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Pr3Er2
Alex-ID
agm017159094
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.06
ų
Cell a
18.4759
Å
Cell b
18.4759
Å
Cell c
18.4759
Å
α angle
168.49
°
β angle
168.49
°
γ angle
16.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr3Er2
Ca
2.00 · 28.6%
Pr
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-27.2523
eV
Raw total energy
-27.2523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9904
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Pr2Er7 Ca Pr

Computed at

2025-06-09 19:29:48

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: agm017159094).

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 agm017159094
data_agm017159094
_cell_length_a     18.47594
_cell_length_b     18.47594
_cell_length_c     18.47594
_cell_angle_alpha  168.49099
_cell_angle_beta   168.49099
_cell_angle_gamma  16.30380
_cell_volume       251.06116
_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
  Ca1 Ca 0.20962 0.20962 0.00000 1.00000
  Ca2 Ca 0.79038 0.79038 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.36629 0.36629 0.00000 1.00000
  Pr3 Pr 0.63371 0.63371 0.00000 1.00000
  Er1 Er 0.06764 0.06764 0.00000 1.00000
  Er2 Er 0.93236 0.93236 0.00000 1.00000
Get direct link