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Nd5Sm2ErTm

Alexandria ALEX

Alex-ID: agm005165489 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Nd5Sm2ErTm
Alex-ID
agm005165489
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
618.96
ų
Cell a
8.5516
Å
Cell b
8.5516
Å
Cell c
10.4021
Å
α angle
114.27
°
β angle
114.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2ErTm
Nd
10.00 · 55.6%
Sm
4.00 · 22.2%
Er
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
0.2893
eV/atom
Corrected total energy
-79.4791
eV
Raw total energy
-79.4791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4056
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd3Sm5 Nd6SmTm2 Nd(SmEr3)2 Nd

Computed at

2023-01-16 13:30:21.297924

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: agm005165489).

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 agm005165489
data_agm005165489
_cell_length_a     8.55157
_cell_length_b     8.55157
_cell_length_c     10.40206
_cell_angle_alpha  114.27090
_cell_angle_beta   114.27090
_cell_angle_gamma  90.00000
_cell_volume       618.96174
_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 0.92561 0.42561 0.28669 1.00000
  Nd2 Nd 0.63892 0.13892 0.71331 1.00000
  Nd3 Nd 0.07439 0.57439 0.71331 1.00000
  Nd4 Nd 0.13892 0.07439 0.71331 1.00000
  Nd5 Nd 0.57439 0.63892 0.71331 1.00000
  Nd6 Nd 0.86108 0.92561 0.28669 1.00000
  Nd7 Nd 0.42561 0.36108 0.28669 1.00000
  Nd8 Nd 0.36108 0.86108 0.28669 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.12260 0.37740 0.00000 1.00000
  Sm2 Sm 0.62260 0.12260 0.00000 1.00000
  Sm3 Sm 0.37740 0.87740 1.00000 1.00000
  Sm4 Sm 0.87740 0.62260 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
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