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Nd2Mg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976425 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula
Nd2Mg
MP-ID
mp-976425
Elements
2
Sites
6
Density
5.4421
g/cm³
Volume
190.88
ų
Cell a
3.8638
Å
Cell b
9.0063
Å
Cell c
5.6161
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
77.61
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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)
2θd (Å)Ihkl
10.06 8.7966 12.5 (0,1,0)
18.75 4.7336 9.5 (0,1,1)
23.57 3.7739 17.3 (1,1,0)
25.73 3.4628 27.7 (0,2,1)
27.65 3.2265 5.2 (1,2,0)
28.50 3.1324 4.8 (1,1,1)
30.49 2.9322 21.0 (0,3,0)
31.87 2.8080 27.8 (0,0,2)
31.99 2.7977 100.0 (1,2,1)
33.50 2.6751 1.6 (0,1,2)
34.51 2.5993 9.9 (0,3,1)
40.02 2.2528 8.7 (1,1,2)
42.69 2.1182 3.2 (1,2,2)
42.93 2.1068 10.4 (1,4,0)
44.68 2.0281 14.7 (0,3,2)
47.04 1.9319 9.4 (2,1,0)
51.06 1.7887 1.4 (2,2,1)
52.46 1.7443 5.2 (1,5,0)
53.17 1.7225 3.8 (0,2,3)
54.38 1.6871 7.1 (2,3,1)
54.45 1.6852 10.4 (1,4,2)
54.67 1.6789 5.9 (0,5,1)
55.14 1.6658 4.5 (1,5,1)
55.14 1.6658 4.5 (1,-4,1)
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Energy Properties

Formation Energy/atom
-0.04858
eV/atom
Energy/atom
-3.77083
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-21.0745
eV/atom
Volume/atom
31.81
ų
c/a Ratio
1.4535

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.4850
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002540
μB/ų

Elastic Properties

KVRH
36.226
GPa
GVRH
18.853
GPa
Young's Modulus E
48.198
GPa
Poisson Ratio ν
0.278
Pugh Ratio K/G
1.921
Vickers Hardness Est.
2.191
GPa
Ductility
Brittle
Anisotropy
3.063
Lame λ
23.657
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.693
Family
Binary Alloy
Matrix Element
Nd · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.0630
Homogeneous Poisson ν
0.2780
Debye Temperature
194.8
K
Sound Velocity
2,073.4
m/s
Homogeneity
0.2780

Related Tasks

Related computation task IDs (2)
aaacdoxw aaaemosz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976425
Reference Citation

The crystal structure and related material properties of Nd2Mg were obtained from the Materials Project database (MP-ID: mp-976425, 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_Nd2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86383431
_cell_length_b   9.00625400
_cell_length_c   5.61607473
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.61330864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Mg
_chemical_formula_sum   'Nd4 Mg2'
_cell_volume   190.88270996
_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  0.97672311  0.04655279  -0.00000000  1.0
  Nd  Nd1  1  0.66178130  0.67643740  0.00000000  1.0
  Nd  Nd2  1  0.80105589  0.39789221  0.50000000  1.0
  Nd  Nd3  1  0.11599570  0.76800860  0.50000000  1.0
  Mg  Mg4  1  0.32051837  0.35896025  0.00000000  1.0
  Mg  Mg5  1  0.45725763  0.08548375  0.50000000  1.0
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