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NdTmO4

Alexandria ALEX

Alex-ID: agm002298154 · Space group: C2/m (#12)

Basic Information

Formula
NdTmO4
Alex-ID
agm002298154
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.31
ų
Cell a
3.7780
Å
Cell b
4.2449
Å
Cell c
6.9039
Å
α angle
72.10
°
β angle
66.15
°
γ angle
55.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmO4
Tm
1.00 · 16.7%
Nd
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-3.2712
eV/atom
Corrected total energy
-48.7040
eV
Raw total energy
-45.8948
eV

Electronic Structure

Indirect band gap
2.1958
eV
Direct band gap
2.2337
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_241_spg12

Decomposition

TmO2 NdO2

Computed at

2018-09-12 16:21:02

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: agm002298154).

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 agm002298154
data_agm002298154
_cell_length_a     3.77804
_cell_length_b     4.24489
_cell_length_c     6.90391
_cell_angle_alpha  72.09895
_cell_angle_beta   66.15389
_cell_angle_gamma  55.82063
_cell_volume       83.30552
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.58674 0.62723 0.15879 1.00000
  O2 O 0.41326 0.37277 0.84121 1.00000
  O3 O 0.24456 0.09357 0.56833 1.00000
  O4 O 0.75544 0.90643 0.43167 1.00000
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