Ca2PrO11

Alexandria ALEX

Alex-ID: agm020161072 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca2PrO11

Alex-ID

agm020161072

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

442.53

Å³

Cell a

7.2334

Cell b

8.5086

Cell c

8.4023

α angle

97.17

β angle

106.21

γ angle

112.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2PrO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.1056

eV/atom

Formation energy

-1.8302

eV/atom

Corrected total energy

-177.9014

Raw total energy

-162.4510

Electronic Structure

Indirect band gap

0.0297

Direct band gap

0.0499

DOS at Fermi level

9.4052

Total magnetisation

6.0222

μB

Additional Information

Prototype ID

AB2C11_187_spg1

Decomposition

PrO2 CaO8 CaO

Computed at

2024-09-14 13:42:49.064296

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: agm020161072).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020161072
data_agm020161072
_cell_length_a     7.23345
_cell_length_b     8.50855
_cell_length_c     8.40231
_cell_angle_alpha  97.17085
_cell_angle_beta   106.20715
_cell_angle_gamma  112.58299
_cell_volume       442.52624
_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 0.01763 0.74690 0.74133 1.00000
  Ca2 Ca 0.97251 0.30286 0.30385 1.00000
  Ca3 Ca 0.42708 0.68649 0.60705 1.00000
  Ca4 Ca 0.40714 0.19904 0.22465 1.00000
  Pr1 Pr 0.53147 0.67673 0.20309 1.00000
  Pr2 Pr 0.48782 0.24868 0.79120 1.00000
  O1 O 0.28659 0.69360 0.94242 1.00000
  O2 O 0.65956 0.29016 0.09134 1.00000
  O3 O 0.70618 0.99470 0.23586 1.00000
  O4 O 0.74328 0.81784 0.53265 1.00000
  O5 O 0.34492 0.92549 0.68831 1.00000
  O6 O 0.29993 0.15131 0.47241 1.00000
  O7 O 0.36105 0.47080 0.36000 1.00000
  O8 O 0.64490 0.53630 0.71874 1.00000
  O9 O 0.86294 0.47406 0.47714 1.00000
  O10 O 0.04864 0.13699 0.93345 1.00000
  O11 O 0.18570 0.06005 0.90245 1.00000
  O12 O 0.02872 0.12152 0.08843 1.00000
  O13 O 0.07362 0.52166 0.59940 1.00000
  O14 O 0.72948 0.29810 0.46377 1.00000
  O15 O 0.80728 0.53669 0.85582 1.00000
  O16 O 0.23987 0.57558 0.30024 1.00000
  O17 O 0.17907 0.21291 0.53449 1.00000
  O18 O 0.56864 0.99285 0.74861 1.00000
  O19 O 0.87305 0.78302 0.45764 1.00000
  O20 O 0.50929 0.95956 0.24503 1.00000
  O21 O 0.55422 0.41023 0.08148 1.00000
  O22 O 0.44940 0.67588 0.89914 1.00000

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