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Nd2Sm2Er2Tm

Alexandria ALEX

Alex-ID: agm024005456 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2Sm2Er2Tm
Alex-ID
agm024005456
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.51
ų
Cell a
6.1893
Å
Cell b
6.1893
Å
Cell c
8.0446
Å
α angle
82.53
°
β angle
97.47
°
γ angle
131.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Er2Tm
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-32.4356
eV
Raw total energy
-32.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

NdSm5 ErTm5 Nd6SmTm2 Nd(SmEr3)2

Computed at

2025-05-06 16:13:15

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: agm024005456).

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 agm024005456
data_agm024005456
_cell_length_a     6.18925
_cell_length_b     6.18925
_cell_length_c     8.04456
_cell_angle_alpha  82.52936
_cell_angle_beta   97.47064
_cell_angle_gamma  131.48068
_cell_volume       228.50854
_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 0.28599 0.71401 0.35850 1.00000
  Nd2 Nd 0.71401 0.28599 0.64150 1.00000
  Sm1 Sm 0.85767 0.14233 0.07387 1.00000
  Sm2 Sm 0.14233 0.85767 0.92613 1.00000
  Er1 Er 0.42899 0.57101 0.78749 1.00000
  Er2 Er 0.57101 0.42899 0.21251 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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