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NdTmTeO2

Alexandria ALEX

Alex-ID: agm005010198 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NdTmTeO2
Alex-ID
agm005010198
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
213.27
ų
Cell a
4.1257
Å
Cell b
6.9010
Å
Cell c
7.8508
Å
α angle
107.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmTeO2
Nd
2.00 · 20.0%
Tm
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-3.2129
eV/atom
Corrected total energy
-76.7333
eV
Raw total energy
-73.9241
eV

Electronic Structure

Indirect band gap
1.6435
eV
Direct band gap
2.2503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Tm2TeO2 Nd2TeO2

Computed at

2022-07-04 22:29:21.345700

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: agm005010198).

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 agm005010198
data_agm005010198
_cell_length_a     4.12574
_cell_length_b     6.90097
_cell_length_c     7.85080
_cell_angle_alpha  107.42559
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.26682
_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 0.25000 0.68043 0.92579 1.00000
  Nd2 Nd 0.75000 0.31957 0.07421 1.00000
  Tm1 Tm 0.25000 0.65258 0.41345 1.00000
  Tm2 Tm 0.75000 0.34742 0.58655 1.00000
  Te1 Te 0.25000 0.04766 0.74628 1.00000
  Te2 Te 0.75000 0.95234 0.25372 1.00000
  O1 O 0.75000 0.51261 0.38734 1.00000
  O2 O 0.25000 0.48739 0.61266 1.00000
  O3 O 0.75000 0.51613 0.87001 1.00000
  O4 O 0.25000 0.48387 0.12999 1.00000
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