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Nd3Zr

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976751 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Nd3Zr
MP-ID
mp-976751
Elements
2
Sites
8
Density
6.8245
g/cm³
Volume
254.98
ų
Cell a
7.1465
Å
Cell b
7.1465
Å
Cell c
5.7648
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 19)
2θd (Å)Ihkl
21.06 4.2183 4.0 (1,0,-1,1)
24.92 3.5732 1.2 (2,-1,-1,0)
28.85 3.0945 23.5 (2,0,-2,0)
31.03 2.8824 26.0 (0,0,0,2)
32.85 2.7265 100.0 (2,0,-2,1)
42.88 2.1092 15.9 (2,0,-2,2)
51.13 1.7866 18.8 (4,-2,-2,0)
56.36 1.6325 21.3 (2,0,-2,3)
59.77 1.5473 2.9 (4,0,-4,0)
61.02 1.5186 22.0 (4,-2,-2,2)
62.11 1.4944 5.2 (4,-4,0,1)
62.11 1.4944 10.3 (4,0,-4,1)
64.68 1.4412 3.1 (0,0,0,4)
68.87 1.3633 3.8 (4,0,-4,2)
72.33 1.3065 3.3 (2,0,-2,4)
79.54 1.2052 7.6 (4,0,-4,3)
82.47 1.1696 2.3 (6,-2,-4,0)
84.53 1.1463 12.9 (6,-2,-4,1)
86.83 1.1217 8.3 (4,-2,-2,4)
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Energy Properties

Formation Energy/atom
0.14533
eV/atom
Energy/atom
-27.60563
eV/atom
Energy above Hull
0.1453
eV/atom
Uncorrected Energy
-5.5677
eV/atom
Volume/atom
31.87
ų
c/a Ratio
0.8067

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0064
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
41.816
GPa
GVRH
20.853
GPa
Young's Modulus E
53.642
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.005
Vickers Hardness Est.
2.238
GPa
Ductility
Brittle
Anisotropy
0.147
Lame λ
27.914
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Nd · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1470
Homogeneous Poisson ν
0.2860
Debye Temperature
183.0
K
Sound Velocity
1,949.1
m/s
Homogeneity
0.2860

Related Tasks

Related computation task IDs (5)
aaadbgsi aaadmhct aaadvfaq aaaepljg aaafazrg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976751
Reference Citation

The crystal structure and related material properties of Nd3Zr were obtained from the Materials Project database (MP-ID: mp-976751, 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_Nd3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14648203
_cell_length_b   7.14648203
_cell_length_c   5.76478600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Zr
_chemical_formula_sum   'Nd6 Zr2'
_cell_volume   254.97548877
_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  0.17158300  0.34316500  0.25000000  1.0
  Nd  Nd1  1  0.65683500  0.82841700  0.25000000  1.0
  Nd  Nd2  1  0.17158300  0.82841700  0.25000000  1.0
  Nd  Nd3  1  0.82841700  0.65683500  0.75000000  1.0
  Nd  Nd4  1  0.34316500  0.17158300  0.75000000  1.0
  Nd  Nd5  1  0.82841700  0.17158300  0.75000000  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.75000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.25000000  1.0
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