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Nd2Ho2Mn15

Alexandria ALEX

Alex-ID: agm008508367 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho2Mn15
Alex-ID
agm008508367
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.79
ų
Cell a
6.8060
Å
Cell b
6.6540
Å
Cell c
6.6525
Å
α angle
97.80
°
β angle
95.79
°
γ angle
84.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho2Mn15
Nd
2.00 · 10.5%
Ho
2.00 · 10.5%
Mn
15.00 · 78.9%

Energy & Stability

Energy above hull
0.2961
eV/atom
Formation energy
0.2916
eV/atom
Corrected total energy
-150.7043
eV
Raw total energy
-150.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
24.0862
Total magnetisation
19.4596
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Ho2Mn17 Nd NdHo2

Computed at

2024-06-24 11:46:44.037860

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: agm008508367).

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 agm008508367
data_agm008508367
_cell_length_a     6.80603
_cell_length_b     6.65397
_cell_length_c     6.65248
_cell_angle_alpha  97.80068
_cell_angle_beta   95.79112
_cell_angle_gamma  84.19416
_cell_volume       295.78906
_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 0.89826 0.88185 0.11811 1.00000
  Nd2 Nd 0.10174 0.11815 0.88189 1.00000
  Ho1 Ho 0.63640 0.64247 0.35747 1.00000
  Ho2 Ho 0.36360 0.35753 0.64253 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.67506 0.99743 0.67307 1.00000
  Mn5 Mn 0.00004 0.32916 0.32921 1.00000
  Mn6 Mn 0.32490 0.67311 0.99749 1.00000
  Mn7 Mn 0.99996 0.67084 0.67079 1.00000
  Mn8 Mn 0.67510 0.32689 0.00251 1.00000
  Mn9 Mn 0.32494 0.00257 0.32693 1.00000
  Mn10 Mn 0.34851 0.81500 0.65391 1.00000
  Mn11 Mn 0.81333 0.35445 0.64554 1.00000
  Mn12 Mn 0.34854 0.34606 0.18496 1.00000
  Mn13 Mn 0.65149 0.18500 0.34609 1.00000
  Mn14 Mn 0.18667 0.64555 0.35446 1.00000
  Mn15 Mn 0.65146 0.65394 0.81504 1.00000
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