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Nd7Ni3

传统材料 TRA

MP-ID: mp-1105619 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula
Nd7Ni3
MP-ID
mp-1105619
Elements
2
Sites
20
Density
7.2548
g/cm³
Volume
542.82
ų
Cell a
6.3582
Å
Cell b
9.9289
Å
Cell c
9.9289
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.29 8.5984 1.2 (0,1,-1,0)
17.35 5.1124 2.0 (1,1,-2,-1)
17.35 5.1123 3.9 (1,1,-2,0)
17.87 4.9644 1.6 (0,2,-2,-1)
25.00 3.5616 7.2 (1,2,-3,-2)
25.00 3.5615 14.3 (1,2,-3,0)
27.44 3.2500 18.7 (0,3,-3,-2)
27.44 3.2500 18.7 (0,3,-3,-1)
27.44 3.2498 18.7 (0,2,-2,1)
28.07 3.1791 13.0 (2,0,-2,0)
29.97 2.9819 43.2 (2,1,-3,-1)
29.97 2.9818 86.4 (2,1,-3,0)
30.90 2.8939 100.0 (1,3,-4,-2)
30.90 2.8938 100.0 (1,3,-4,-1)
30.90 2.8938 99.9 (1,2,-3,1)
31.21 2.8663 13.5 (0,3,-3,-3)
31.21 2.8661 27.0 (0,3,-3,0)
33.47 2.6772 14.6 (2,2,-4,-1)
33.47 2.6772 7.3 (2,1,-3,1)
34.32 2.6130 40.0 (1,3,-4,-3)
34.32 2.6129 79.9 (1,3,-4,0)
35.11 2.5562 38.1 (2,2,-4,-2)
35.11 2.5562 76.3 (2,2,-4,0)
36.19 2.4822 61.8 (0,4,-4,-2)
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Energy Properties

Formation Energy/atom
-0.19763
eV/atom
Energy/atom
-5.26937
eV/atom
Energy above Hull
0.0016
eV/atom
Uncorrected Energy
-5.2694
eV/atom
Volume/atom
27.14
ų
c/a Ratio
1.5616

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0214
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.700
Element Family
N/A
Solute Fraction
0.300
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Binary Alloy
Matrix Element
Nd · 0.700

Related Tasks

Related computation task IDs (1)
aaaecapo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105619
Reference Citation

The crystal structure and related material properties of Nd7Ni3 were obtained from the Materials Project database (MP-ID: mp-1105619, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Nd7Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35824000
_cell_length_b   9.92886146
_cell_length_c   9.92886146
_cell_angle_alpha   120.00299489
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7Ni3
_chemical_formula_sum   'Nd14 Ni6'
_cell_volume   542.81687858
_cell_formula_units_Z   2
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  0.46421600  0.33331200  0.66668800  1.0
  Nd  Nd1  1  0.96421600  0.66668800  0.33331200  1.0
  Nd  Nd2  1  0.25065100  0.12536900  0.87463100  1.0
  Nd  Nd3  1  0.25065000  0.74927800  0.87462400  1.0
  Nd  Nd4  1  0.25065000  0.12537600  0.25072200  1.0
  Nd  Nd5  1  0.75065100  0.87463100  0.12536900  1.0
  Nd  Nd6  1  0.75065000  0.25072200  0.12537600  1.0
  Nd  Nd7  1  0.75065000  0.87462400  0.74927800  1.0
  Nd  Nd8  1  0.43557700  0.53934400  0.46065600  1.0
  Nd  Nd9  1  0.43553100  0.92134100  0.46068400  1.0
  Nd  Nd10  1  0.43553100  0.53931600  0.07865900  1.0
  Nd  Nd11  1  0.93557700  0.46065600  0.53934400  1.0
  Nd  Nd12  1  0.93553100  0.07865900  0.53931600  1.0
  Nd  Nd13  1  0.93553100  0.46068400  0.92134100  1.0
  Ni  Ni14  1  0.19009100  0.81179200  0.18820800  1.0
  Ni  Ni15  1  0.19005100  0.37639300  0.18819900  1.0
  Ni  Ni16  1  0.19005100  0.81180100  0.62360700  1.0
  Ni  Ni17  1  0.69009100  0.18820800  0.81179200  1.0
  Ni  Ni18  1  0.69005100  0.62360700  0.81180100  1.0
  Ni  Ni19  1  0.69005100  0.18819900  0.37639300  1.0
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