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Nd3Ag

Traditional Materials TRA

MP-ID: mp-973965 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Nd3Ag
MP-ID
mp-973965
Elements
2
Sites
8
Density
7.5323
g/cm³
Volume
238.35
ų
Cell a
7.1157
Å
Cell b
7.1157
Å
Cell c
5.4357
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 22)
2θd (Å)Ihkl
21.80 4.0764 2.4 (1,0,-1,1)
28.98 3.0812 16.2 (2,0,-2,0)
28.98 3.0812 8.1 (2,-2,0,0)
32.96 2.7178 23.5 (0,0,0,2)
33.43 2.6805 100.0 (2,0,-2,1)
38.66 2.3292 1.4 (3,-1,-2,0)
44.45 2.0382 15.0 (2,0,-2,2)
47.31 1.9215 1.4 (3,0,-3,1)
51.36 1.7789 18.9 (4,-2,-2,0)
59.15 1.5619 19.1 (2,0,-2,3)
60.05 1.5406 1.9 (4,0,-4,0)
62.39 1.4884 20.9 (4,-2,-2,2)
62.68 1.4822 10.1 (4,0,-4,1)
62.68 1.4822 5.1 (4,-4,0,1)
69.12 1.3589 2.7 (0,0,0,4)
70.23 1.3403 2.4 (4,0,-4,2)
70.23 1.3403 1.2 (4,-4,0,2)
76.64 1.2434 3.0 (2,0,-2,4)
82.12 1.1737 7.1 (4,0,-4,3)
82.90 1.1646 1.5 (6,-2,-4,0)
85.22 1.1387 4.1 (4,2,-6,1)
85.22 1.1387 8.2 (6,-2,-4,1)
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Energy Properties

Formation Energy/atom
0.00584
eV/atom
Energy/atom
-27.39664
eV/atom
Energy above Hull
0.1455
eV/atom
Uncorrected Energy
-4.2664
eV/atom
Volume/atom
29.79
ų
c/a Ratio
0.7639

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0128
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

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

Related Tasks

Related computation task IDs (5)
aaadogdx aaadvfkf aaaefjcx aaaeqazc aaafbhgo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973965
Reference Citation

The crystal structure and related material properties of Nd3Ag were obtained from the Materials Project database (MP-ID: mp-973965, 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_Nd3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11571529
_cell_length_b   7.11571529
_cell_length_c   5.43567300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999338
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Ag
_chemical_formula_sum   'Nd6 Ag2'
_cell_volume   238.35326698
_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  0.17513900  0.35027900  0.25000000  1.0
  Nd  Nd1  1  0.64972100  0.82486100  0.25000000  1.0
  Nd  Nd2  1  0.17513900  0.82486100  0.25000000  1.0
  Nd  Nd3  1  0.82486100  0.64972100  0.75000000  1.0
  Nd  Nd4  1  0.35027900  0.17513900  0.75000000  1.0
  Nd  Nd5  1  0.82486100  0.17513900  0.75000000  1.0
  Ag  Ag6  1  0.33333300  0.66666700  0.75000000  1.0
  Ag  Ag7  1  0.66666700  0.33333300  0.25000000  1.0
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