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Nd2Tm2Pb2O

Alexandria ALEX

Alex-ID: agm024574198 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Tm2Pb2O
Alex-ID
agm024574198
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.62
ų
Cell a
9.1398
Å
Cell b
9.1398
Å
Cell c
9.1398
Å
α angle
150.68
°
β angle
150.68
°
γ angle
41.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm2Pb2O
Nd
2.00 · 28.6%
Tm
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-1.3392
eV/atom
Corrected total energy
-40.2368
eV
Raw total energy
-39.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.2439
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Nd3Tm2Pb3 Tm2O3

Computed at

2025-05-26 00:40:33

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: agm024574198).

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 agm024574198
data_agm024574198
_cell_length_a     9.13982
_cell_length_b     9.13982
_cell_length_c     9.13982
_cell_angle_alpha  150.68336
_cell_angle_beta   150.68336
_cell_angle_gamma  41.93921
_cell_volume       182.61645
_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 0.17274 0.17274 0.00000 1.00000
  Nd2 Nd 0.82726 0.82726 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.36539 0.36539 0.00000 1.00000
  Pb2 Pb 0.63461 0.63461 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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