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Nd3Tm9(MnBi2)2

Alexandria ALEX

Alex-ID: agm016486280 · Space group: Pm (#6)

Basic Information

Formula
Nd3Tm9(MnBi2)2
Alex-ID
agm016486280
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
512.02
ų
Cell a
8.2544
Å
Cell b
4.3123
Å
Cell c
14.3846
Å
α angle
90.00
°
β angle
89.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm9(MnBi2)2
Nd
3.00 · 16.7%
Tm
9.00 · 50.0%
Mn
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4262
eV/atom
Corrected total energy
-96.0820
eV
Raw total energy
-96.0820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.6023
Total magnetisation
-0.2248
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Nd3Tm9(MnBi2)2

Computed at

2025-03-01 08:14:16

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: agm016486280).

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 agm016486280
data_agm016486280
_cell_length_a     8.25437
_cell_length_b     4.31233
_cell_length_c     14.38459
_cell_angle_alpha  90.00000
_cell_angle_beta   89.72989
_cell_angle_gamma  90.00000
_cell_volume       512.02194
_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 0.89831 0.50000 0.50167 1.00000
  Nd2 Nd 0.39610 0.50000 0.99949 1.00000
  Nd3 Nd 0.80287 0.50000 0.19838 1.00000
  Tm1 Tm 0.30872 0.50000 0.69404 1.00000
  Tm2 Tm 0.30646 0.50000 0.30792 1.00000
  Tm3 Tm 0.80842 0.50000 0.80525 1.00000
  Tm4 Tm 0.76578 0.00000 0.99802 1.00000
  Tm5 Tm 0.26699 0.00000 0.50168 1.00000
  Tm6 Tm 0.61384 0.00000 0.38666 1.00000
  Tm7 Tm 0.11576 0.00000 0.88325 1.00000
  Tm8 Tm 0.11211 0.00000 0.11197 1.00000
  Tm9 Tm 0.61437 0.00000 0.61450 1.00000
  Mn1 Mn 0.99239 0.50000 0.99377 1.00000
  Mn2 Mn 0.49055 0.50000 0.50047 1.00000
  Bi1 Bi 0.00768 0.00000 0.33225 1.00000
  Bi2 Bi 0.50352 0.00000 0.82866 1.00000
  Bi3 Bi 0.49356 0.00000 0.17110 1.00000
  Bi4 Bi 0.00276 0.00000 0.67088 1.00000
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