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NdZr3Mn8

Alexandria ALEX

Alex-ID: agm005282142 · Space group: Cm (#8)

Basic Information

Formula
NdZr3Mn8
Alex-ID
agm005282142
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
180.92
ų
Cell a
4.9926
Å
Cell b
4.9926
Å
Cell c
8.4983
Å
α angle
89.97
°
β angle
90.03
°
γ angle
121.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr3Mn8
Nd
1.00 · 8.3%
Zr
3.00 · 25.0%
Mn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.0164
eV/atom
Corrected total energy
-103.9696
eV
Raw total energy
-103.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.7385
Total magnetisation
6.0499
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

ZrMn12 Nd ZrMn2

Computed at

2024-10-06 02:24:05

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: agm005282142).

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 agm005282142
data_agm005282142
_cell_length_a     4.99256
_cell_length_b     4.99256
_cell_length_c     8.49827
_cell_angle_alpha  89.97011
_cell_angle_beta   90.02989
_cell_angle_gamma  121.33941
_cell_volume       180.91979
_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 0.66685 0.33320 0.56448 1.00000
  Zr1 Zr 0.33418 0.66582 0.42669 1.00000
  Zr2 Zr 0.33353 0.66647 0.06514 1.00000
  Zr3 Zr 0.66570 0.33430 0.93813 1.00000
  Mn1 Mn 0.99954 0.00046 0.49583 1.00000
  Mn2 Mn 0.99940 0.00060 0.00209 1.00000
  Mn3 Mn 0.17254 0.33986 0.76081 1.00000
  Mn4 Mn 0.16961 0.83039 0.76028 1.00000
  Mn5 Mn 0.66014 0.82746 0.76081 1.00000
  Mn6 Mn 0.83070 0.66324 0.24164 1.00000
  Mn7 Mn 0.83109 0.16891 0.24246 1.00000
  Mn8 Mn 0.33676 0.16930 0.24164 1.00000
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