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NdMg2TaO6

Alexandria ALEX

Alex-ID: agm005235353 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NdMg2TaO6
Alex-ID
agm005235353
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
269.09
ų
Cell a
7.3021
Å
Cell b
7.3021
Å
Cell c
7.3021
Å
α angle
124.91
°
β angle
117.26
°
γ angle
88.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg2TaO6
Nd
2.00 · 10.0%
Mg
4.00 · 20.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
-3.1797
eV/atom
Corrected total energy
-162.7217
eV
Raw total energy
-154.2942
eV

Electronic Structure

Indirect band gap
2.4587
eV
Direct band gap
2.4587
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2125_spg74

Decomposition

NdTaO4 MgO

Computed at

2023-05-08 11:17:20.670476

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: agm005235353).

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 agm005235353
data_agm005235353
_cell_length_a     7.30213
_cell_length_b     7.30213
_cell_length_c     7.30213
_cell_angle_alpha  124.91273
_cell_angle_beta   117.26371
_cell_angle_gamma  88.25710
_cell_volume       269.08518
_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
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  O1 O 0.88881 0.13881 0.75000 1.00000
  O2 O 0.17070 0.42070 0.75000 1.00000
  O3 O 0.81373 0.59425 0.64940 1.00000
  O4 O 0.44485 0.16433 0.85060 1.00000
  O5 O 0.81373 0.16433 0.21947 1.00000
  O6 O 0.44485 0.59425 0.28053 1.00000
  O7 O 0.11119 0.86119 0.25000 1.00000
  O8 O 0.82930 0.57930 0.25000 1.00000
  O9 O 0.18627 0.40575 0.35060 1.00000
  O10 O 0.55515 0.83567 0.14940 1.00000
  O11 O 0.18627 0.83567 0.78053 1.00000
  O12 O 0.55515 0.40575 0.71947 1.00000
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