NdHf

Traditional Materials TRA

MP-ID: mp-975591 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NdHf

MP-ID

mp-975591

Elements

Sites

Density

9.6705

g/cm³

Volume

55.42

Å³

Cell a

3.3827

Cell b

3.3827

Cell c

5.5923

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
15.85	5.5923	1.3	(0,0,0,1)
30.52	2.9295	23.7	(1,0,-1,0)
32.01	2.7962	27.2	(0,0,0,2)
34.56	2.5950	100.0	(1,0,-1,1)
44.81	2.0227	16.7	(1,0,-1,2)
54.23	1.6913	6.2	(1,1,-2,0)
54.23	1.6913	12.3	(2,-1,-1,0)
58.71	1.5727	21.9	(1,0,-1,3)
63.51	1.4647	3.0	(2,0,-2,0)
64.38	1.4472	22.1	(2,-1,-1,2)
65.92	1.4170	15.5	(2,0,-2,1)
66.93	1.3981	3.3	(0,0,0,4)
72.91	1.2975	4.0	(2,0,-2,2)
75.32	1.2618	3.6	(1,0,-1,4)
84.04	1.1517	5.4	(2,0,-2,3)
84.04	1.1517	2.7	(2,-2,0,3)
88.25	1.1072	2.5	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

0.28728

eV/atom

Energy/atom

-36.99743

eV/atom

Energy above Hull

0.2873

eV/atom

Uncorrected Energy

-7.0754

eV/atom

Volume/atom

27.71

Å³

c/a Ratio

1.6532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.433

Family

Binary Alloy

Matrix Element

Nd · 0.500

Related Tasks

Related computation task IDs (5)

aaadnrok aaadrhsa aaaefmhn aaaettcb aaafcmzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975591

Reference Citation

The crystal structure and related material properties of NdHf were obtained from the Materials Project database (MP-ID: mp-975591, 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…

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Raw CIF Data

# generated using pymatgen
data_NdHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38267793
_cell_length_b   3.38267793
_cell_length_c   5.59232300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHf
_chemical_formula_sum   'Nd1 Hf1'
_cell_volume   55.41714971
_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  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.50000000  1.0

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