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NdSmY3Tm

Alexandria ALEX

Alex-ID: agm020200327 · Space group: Cmcm (#63)

Basic Information

Formula
NdSmY3Tm
Alex-ID
agm020200327
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.89
ų
Cell a
9.4959
Å
Cell b
9.4959
Å
Cell c
11.5972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmY3Tm
Nd
2.00 · 16.7%
Sm
2.00 · 16.7%
Y
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-66.7318
eV
Raw total energy
-66.7318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
12.8399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_883_spg11

Decomposition

Nd(SmY3)2 NdSmTm4 Nd2SmY6

Computed at

2025-03-09 09:29:51

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: agm020200327).

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 agm020200327
data_agm020200327
_cell_length_a     9.49587
_cell_length_b     9.49587
_cell_length_c     11.59721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.10951
_cell_volume       389.88632
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.22140 0.77860 0.25000 1.00000
  Sm2 Sm 0.77860 0.22140 0.75000 1.00000
  Y1 Y 0.33338 0.66662 0.00033 1.00000
  Y2 Y 0.66662 0.33338 0.99967 1.00000
  Y3 Y 0.66662 0.33338 0.50033 1.00000
  Y4 Y 0.33338 0.66662 0.49967 1.00000
  Y5 Y 0.88898 0.11102 0.25000 1.00000
  Y6 Y 0.11102 0.88898 0.75000 1.00000
  Tm1 Tm 0.55517 0.44483 0.25000 1.00000
  Tm2 Tm 0.44483 0.55517 0.75000 1.00000
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