Navigation

HEAS Data Platform · Materials Science Database

Nd3(SmTm4)2

Alexandria ALEX

Alex-ID: agm005608710 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(SmTm4)2
Alex-ID
agm005608710
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.98
ų
Cell a
6.1635
Å
Cell b
6.1518
Å
Cell c
12.7809
Å
α angle
85.25
°
β angle
118.60
°
γ angle
80.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmTm4)2
Nd
3.00 · 23.1%
Sm
2.00 · 15.4%
Tm
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-59.1995
eV
Raw total energy
-59.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

NdSmTm4 Nd2Tm7 Nd6SmTm2

Computed at

2023-06-16 02:37:07.782188

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: agm005608710).

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 agm005608710
data_agm005608710
_cell_length_a     6.16352
_cell_length_b     6.15175
_cell_length_c     12.78086
_cell_angle_alpha  85.24545
_cell_angle_beta   118.59903
_cell_angle_gamma  80.36733
_cell_volume       411.97667
_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 0.54079 0.23097 0.07861 1.00000
  Nd3 Nd 0.45921 0.76903 0.92139 1.00000
  Sm1 Sm 0.76884 0.61584 0.53833 1.00000
  Sm2 Sm 0.23116 0.38416 0.46167 1.00000
  Tm1 Tm 0.08135 0.46334 0.15634 1.00000
  Tm2 Tm 0.91865 0.53666 0.84366 1.00000
  Tm3 Tm 0.15702 0.92356 0.30950 1.00000
  Tm4 Tm 0.84298 0.07644 0.69050 1.00000
  Tm5 Tm 0.30640 0.84694 0.61423 1.00000
  Tm6 Tm 0.38011 0.30802 0.76644 1.00000
  Tm7 Tm 0.61989 0.69198 0.23356 1.00000
  Tm8 Tm 0.69360 0.15306 0.38577 1.00000
Get direct link