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Pr2Mg(BO3)2

Alexandria ALEX

Alex-ID: agm002200973 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Mg(BO3)2
Alex-ID
agm002200973
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.57
ų
Cell a
5.0891
Å
Cell b
5.1068
Å
Cell c
6.4740
Å
α angle
116.18
°
β angle
90.00
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mg(BO3)2
Pr
2.00 · 18.2%
Mg
1.00 · 9.1%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2296
eV/atom
Formation energy
-3.0011
eV/atom
Corrected total energy
-87.2782
eV
Raw total energy
-83.0645
eV

Electronic Structure

Indirect band gap
0.4783
eV
Direct band gap
0.4783
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Pr2O3 PrB6 MgO PrBO3

Computed at

2018-11-18 20:23:22

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: agm002200973).

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 agm002200973
data_agm002200973
_cell_length_a     5.08905
_cell_length_b     5.10675
_cell_length_c     6.47395
_cell_angle_alpha  116.18162
_cell_angle_beta   89.99953
_cell_angle_gamma  119.88629
_cell_volume       125.57327
_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
  Pr1 Pr 0.70894 0.41789 0.20388 1.00000
  Pr2 Pr 0.29106 0.58211 0.79612 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  B1 B 0.95247 0.90494 0.70488 1.00000
  B2 B 0.04753 0.09506 0.29512 1.00000
  O1 O 0.76752 0.53505 0.62759 1.00000
  O2 O 0.19811 0.91055 0.19191 1.00000
  O3 O 0.28756 0.08945 0.80808 1.00000
  O4 O 0.80189 0.08945 0.80809 1.00000
  O5 O 0.71244 0.91055 0.19192 1.00000
  O6 O 0.23248 0.46495 0.37241 1.00000
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