Basic Information
Formula
Nd6In22Pt13
MP-ID
mp-640054
Elements
3
Sites
41
Density
10.8862
g/cm³
Volume
904.17
ų
Cell a
14.5186
Å
Cell b
14.5186
Å
Cell c
15.1415
Å
α Angle
67.89
°
β Angle
67.89
°
γ Angle
17.84
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.31 | 13.9994 | 1.1 | (0,0,1) |
| 6.67 | 13.2611 | 1.3 | (1,1,0) |
| 11.84 | 7.4770 | 1.2 | (1,1,2) |
| 12.40 | 7.1357 | 1.7 | (2,2,1) |
| 13.35 | 6.6306 | 1.6 | (2,2,0) |
| 14.48 | 6.1156 | 2.6 | (2,2,2) |
| 17.58 | 5.0447 | 7.2 | (1,1,3) |
| 20.09 | 4.4204 | 1.9 | (3,3,0) |
| 21.80 | 4.0771 | 14.7 | (3,3,3) |
| 21.96 | 4.0470 | 2.4 | (2,1,1) |
| 22.15 | 4.0125 | 6.7 | (2,1,0) |
| 23.03 | 3.8621 | 2.3 | (1,0,2) |
| 23.30 | 3.8182 | 5.6 | (3,3,-1) |
| 23.57 | 3.7740 | 2.2 | (2,1,2) |
| 23.80 | 3.7385 | 1.7 | (2,2,4) |
| 24.11 | 3.6918 | 17.2 | (2,1,-1) |
| 24.42 | 3.6453 | 1.3 | (1,0,-2) |
| 24.96 | 3.5679 | 4.4 | (4,4,2) |
| 25.14 | 3.5429 | 4.5 | (4,4,1) |
| 25.45 | 3.4999 | 13.1 | (0,0,4) |
| 25.75 | 3.4594 | 1.3 | (3,3,4) |
| 25.94 | 3.4351 | 2.3 | (3,2,2) |
| 26.68 | 3.3415 | 3.9 | (2,1,3) |
| 27.67 | 3.2239 | 1.4 | (3,3,-2) |
Energy Properties
Formation Energy/atom
-0.64715
eV/atom
Energy/atom
-4.75045
eV/atom
Energy above Hull
0.0098
eV/atom
Uncorrected Energy
-4.7505
eV/atom
Volume/atom
22.05
ų
c/a Ratio
1.0429
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.537
Element Family
N/A
Solute Fraction
0.463
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.535
Family
In-rich Multi-Component
Matrix Element
In · 0.537
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640054
Reference Citation
The crystal structure and related material properties of Nd6In22Pt13 were obtained from the Materials Project database (MP-ID: mp-640054, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Nd6In22Pt13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.51855920
_cell_length_b 14.51855920
_cell_length_c 15.14148840
_cell_angle_alpha 67.88961902
_cell_angle_beta 67.88961902
_cell_angle_gamma 17.84248726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6In22Pt13
_chemical_formula_sum 'Nd6 In22 Pt13'
_cell_volume 904.16579101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.45361200 0.45361200 0.69880900 1.0
Nd Nd1 1 0.83722100 0.83722100 0.53004200 1.0
Nd Nd2 1 0.54638800 0.54638800 0.30119100 1.0
Nd Nd3 1 0.16277900 0.16277900 0.46995800 1.0
Nd Nd4 1 0.82175600 0.82175600 0.08006500 1.0
Nd Nd5 1 0.17824400 0.17824400 0.91993500 1.0
In In6 1 0.32605900 0.32605900 0.71969000 1.0
In In7 1 0.87591300 0.87591300 0.83106300 1.0
In In8 1 0.67394100 0.67394100 0.28031000 1.0
In In9 1 0.43534200 0.43534200 0.50240400 1.0
In In10 1 0.85740400 0.85740400 0.28191900 1.0
In In11 1 0.72797300 0.72797300 0.75172400 1.0
In In12 1 0.23741300 0.23741300 0.08381300 1.0
In In13 1 0.40828300 0.40828300 0.95252400 1.0
In In14 1 0.05552200 0.05552200 0.93624400 1.0
In In15 1 0.95690700 0.95690700 0.33973400 1.0
In In16 1 0.76258700 0.76258700 0.91618700 1.0
In In17 1 0.71280100 0.71280100 0.56529800 1.0
In In18 1 0.56465800 0.56465800 0.49759600 1.0
In In19 1 0.28719900 0.28719900 0.43470200 1.0
In In20 1 0.27202700 0.27202700 0.24827600 1.0
In In21 1 0.94447800 0.94447800 0.06375600 1.0
In In22 1 0.59171700 0.59171700 0.04747600 1.0
In In23 1 0.52948700 0.52948700 0.82098000 1.0
In In24 1 0.12408700 0.12408700 0.16893700 1.0
In In25 1 0.47051300 0.47051300 0.17902000 1.0
In In26 1 0.14259600 0.14259600 0.71808100 1.0
In In27 1 0.04309300 0.04309300 0.66026600 1.0
Pt Pt28 1 0.61930000 0.61930000 0.84851400 1.0
Pt Pt29 1 0.90109800 0.90109800 0.63571300 1.0
Pt Pt30 1 0.03279300 0.03279300 0.13914900 1.0
Pt Pt31 1 0.39271400 0.39271400 0.36295200 1.0
Pt Pt32 1 0.09890200 0.09890200 0.36428700 1.0
Pt Pt33 1 0.25165900 0.25165900 0.63615800 1.0
Pt Pt34 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt35 1 0.32054900 0.32054900 0.91207300 1.0
Pt Pt36 1 0.67945100 0.67945100 0.08792700 1.0
Pt Pt37 1 0.38070000 0.38070000 0.15148600 1.0
Pt Pt38 1 0.96720700 0.96720700 0.86085100 1.0
Pt Pt39 1 0.74834100 0.74834100 0.36384200 1.0
Pt Pt40 1 0.60728600 0.60728600 0.63704800 1.0
