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Nd7SmTm3

Alexandria ALEX

Alex-ID: agm005964558 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd7SmTm3
Alex-ID
agm005964558
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
784.10
ų
Cell a
10.2712
Å
Cell b
10.2743
Å
Cell c
12.5578
Å
α angle
114.27
°
β angle
65.71
°
γ angle
138.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7SmTm3
Nd
14.00 · 63.6%
Sm
2.00 · 9.1%
Tm
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
0.1786
eV/atom
Corrected total energy
-99.1599
eV
Raw total energy
-99.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
33.0964
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C7_304_spg15

Decomposition

Nd6SmTm2 Nd NdTm2

Computed at

2023-08-13 21:39:11.140836

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: agm005964558).

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 agm005964558
data_agm005964558
_cell_length_a     10.27123
_cell_length_b     10.27426
_cell_length_c     12.55780
_cell_angle_alpha  114.27121
_cell_angle_beta   65.70540
_cell_angle_gamma  138.80369
_cell_volume       784.09599
_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 0.16745 0.84616 0.22572 1.00000
  Nd2 Nd 0.15289 0.83230 0.72577 1.00000
  Nd3 Nd 0.08416 0.41887 0.52766 1.00000
  Nd4 Nd 0.08474 0.42039 0.02936 1.00000
  Nd5 Nd 0.58157 0.91590 0.02733 1.00000
  Nd6 Nd 0.57973 0.91541 0.52933 1.00000
  Nd7 Nd 0.26734 0.26760 0.75007 1.00000
  Nd8 Nd 0.73266 0.73240 0.24993 1.00000
  Nd9 Nd 0.41843 0.08410 0.97267 1.00000
  Nd10 Nd 0.42027 0.08459 0.47067 1.00000
  Nd11 Nd 0.91526 0.57961 0.97064 1.00000
  Nd12 Nd 0.91584 0.58113 0.47234 1.00000
  Nd13 Nd 0.84711 0.16770 0.27423 1.00000
  Nd14 Nd 0.83255 0.15384 0.77428 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.32654 0.66560 0.77584 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33517 0.67397 0.27581 1.00000
  Tm5 Tm 0.66483 0.32603 0.72419 1.00000
  Tm6 Tm 0.67346 0.33440 0.22416 1.00000
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