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Nd2TmAs3

Alexandria ALEX

Alex-ID: agm033558215 · Space group: Immm (#71)

Basic Information

Formula
Nd2TmAs3
Alex-ID
agm033558215
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.89
ų
Cell a
7.2823
Å
Cell b
7.2823
Å
Cell c
7.2823
Å
α angle
146.48
°
β angle
131.66
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmAs3
Nd
2.00 · 33.3%
Tm
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.4909
eV/atom
Corrected total energy
-36.9099
eV
Raw total energy
-36.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
0.6470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

TmAs NdAs

Computed at

2025-04-13 15:05:52

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: agm033558215).

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 agm033558215
data_agm033558215
_cell_length_a     7.28229
_cell_length_b     7.28229
_cell_length_c     7.28229
_cell_angle_alpha  146.47558
_cell_angle_beta   131.65906
_cell_angle_gamma  60.10929
_cell_volume       157.89013
_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 0.83213 0.83213 0.00000 1.00000
  Nd2 Nd 0.16787 0.16787 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.34021 0.84021 0.50000 1.00000
  As2 As 0.65979 0.15979 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
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