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NdHo(TmIn)2

Alexandria ALEX

Alex-ID: agm047302240 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
NdHo(TmIn)2
Alex-ID
agm047302240
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
342.91
ų
Cell a
5.1557
Å
Cell b
6.7268
Å
Cell c
9.8875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo(TmIn)2
Nd
2.00 · 16.7%
Ho
2.00 · 16.7%
Tm
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.3335
eV/atom
Corrected total energy
-51.6684
eV
Raw total energy
-51.6684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
11.4792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_597_spg2

Decomposition

Nd3TmIn2 HoTm3In2 Ho2In

Computed at

2024-11-07 19:12:03.324164

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: agm047302240).

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 agm047302240
data_agm047302240
_cell_length_a     5.15573
_cell_length_b     6.72681
_cell_length_c     9.88747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.91332
_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 0.19536 0.17899 1.00000
  Nd2 Nd 0.00000 0.69536 0.82101 1.00000
  Ho1 Ho 0.50000 0.97411 0.96357 1.00000
  Ho2 Ho 0.50000 0.47411 0.03643 1.00000
  Tm1 Tm 0.00000 0.04494 0.53337 1.00000
  Tm2 Tm 0.50000 0.31971 0.68140 1.00000
  Tm3 Tm 0.00000 0.54494 0.46663 1.00000
  Tm4 Tm 0.50000 0.81971 0.31860 1.00000
  In1 In 0.50000 0.29840 0.36610 1.00000
  In2 In 0.00000 0.21309 0.84938 1.00000
  In3 In 0.50000 0.79840 0.63390 1.00000
  In4 In 0.00000 0.71309 0.15062 1.00000
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