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Nd2Mg(BO3)2

Alexandria ALEX

Alex-ID: agm002200972 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Mg(BO3)2
Alex-ID
agm002200972
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.22
ų
Cell a
5.0688
Å
Cell b
5.0778
Å
Cell c
6.4095
Å
α angle
116.06
°
β angle
90.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg(BO3)2
Mg
1.00 · 9.1%
B
2.00 · 18.2%
Nd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
-3.0149
eV/atom
Corrected total energy
-87.4077
eV
Raw total energy
-83.1940
eV

Electronic Structure

Indirect band gap
0.5692
eV
Direct band gap
0.5692
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

NdB4 Nd2O3 MgO NdBO3

Computed at

2018-11-18 20:20:57

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: agm002200972).

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 agm002200972
data_agm002200972
_cell_length_a     5.06876
_cell_length_b     5.07783
_cell_length_c     6.40947
_cell_angle_alpha  116.06079
_cell_angle_beta   89.99951
_cell_angle_gamma  119.94173
_cell_volume       123.21733
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  B1 B 0.95364 0.90728 0.70422 1.00000
  B2 B 0.04636 0.09272 0.29578 1.00000
  Nd1 Nd 0.70882 0.41765 0.20318 1.00000
  Nd2 Nd 0.29118 0.58235 0.79682 1.00000
  O1 O 0.76779 0.53559 0.62646 1.00000
  O2 O 0.19738 0.90748 0.18990 1.00000
  O3 O 0.28990 0.09251 0.81010 1.00000
  O4 O 0.80262 0.09252 0.81010 1.00000
  O5 O 0.71010 0.90749 0.18990 1.00000
  O6 O 0.23221 0.46441 0.37354 1.00000
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