HfNi

传统材料 TRA

MP-ID: mp-1018056 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HfNi

MP-ID

mp-1018056

Elements

Sites

Density

12.4004

g/cm³

Volume

63.52

Å³

Cell a

3.2019

Cell b

4.0349

Cell c

5.1710

α Angle

90.00

β Angle

71.97

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.62	3.1191	46.4	(0,1,1)
29.34	3.0446	5.1	(1,0,0)
29.34	3.0446	5.1	(1,0,1)
36.55	2.4585	36.4	(0,0,2)
36.99	2.4303	100.0	(1,1,0)
39.34	2.2905	34.4	(1,0,-1)
43.09	2.0995	15.6	(0,1,2)
44.93	2.0175	29.8	(0,2,0)
45.54	1.9919	45.8	(1,1,-1)
54.57	1.6817	4.1	(1,2,0)
57.57	1.6009	14.2	(2,0,1)
59.25	1.5596	17.8	(0,2,2)
59.75	1.5477	8.3	(1,1,-2)
59.75	1.5477	8.3	(1,1,3)
61.02	1.5185	9.4	(0,1,3)
61.22	1.5139	19.0	(1,2,-1)
65.54	1.4243	4.9	(2,1,0)
65.54	1.4243	4.9	(2,1,2)
70.15	1.3416	10.7	(2,0,-1)
72.92	1.2973	3.6	(0,3,1)
73.63	1.2865	6.1	(1,0,-3)
73.63	1.2865	6.1	(1,0,4)
74.54	1.2730	2.9	(2,1,-1)
74.54	1.2730	2.9	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.51669

eV/atom

Energy/atom

-29.08325

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0833

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

1.6150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaacitxp aaaempst aaaeuqwr aaaexqeh aaafijlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018056

Reference Citation

The crystal structure and related material properties of HfNi were obtained from the Materials Project database (MP-ID: mp-1018056, 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

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Raw CIF Data

# generated using pymatgen
data_HfNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20186012
_cell_length_b   4.03489344
_cell_length_c   5.17100329
_cell_angle_alpha   90.00000000
_cell_angle_beta   71.96502597
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi
_chemical_formula_sum   'Hf2 Ni2'
_cell_volume   63.52275695
_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
  Hf  Hf0  1  0.13898660  0.75000000  0.72202780  1.0
  Hf  Hf1  1  0.86101340  0.25000000  0.27797220  1.0
  Ni  Ni2  1  0.41574549  0.75000000  0.16850802  1.0
  Ni  Ni3  1  0.58425451  0.25000000  0.83149198  1.0

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