HfPd

传统材料 TRA

MP-ID: mp-1007692 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HfPd

MP-ID

mp-1007692

Elements

Sites

Density

12.8803

g/cm³

Volume

73.46

Å³

Cell a

3.2809

Cell b

4.3485

Cell c

5.4040

α Angle

90.00

β Angle

72.33

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
26.84	3.3223	28.6	(0,1,1)
34.85	2.5745	70.2	(0,0,2)
35.36	2.5383	100.0	(1,1,0)
35.36	2.5383	100.0	(1,1,1)
37.94	2.3718	46.5	(1,0,-1)
40.73	2.2154	45.5	(0,1,2)
41.53	2.1743	68.2	(0,2,0)
43.46	2.0822	50.6	(1,1,-1)
43.46	2.0822	50.6	(1,1,2)
52.46	1.7444	1.5	(1,0,-2)
52.46	1.7444	1.5	(1,0,3)
55.30	1.6611	37.5	(0,2,2)
56.06	1.6405	28.3	(2,0,1)
56.87	1.6190	12.5	(1,1,-2)
56.87	1.6190	12.5	(1,1,3)
57.50	1.6027	28.2	(1,2,-1)
57.75	1.5965	8.7	(0,1,3)
63.22	1.4709	2.9	(2,1,0)
63.22	1.4709	2.9	(2,1,2)
67.08	1.3953	2.4	(0,3,1)
67.73	1.3835	10.2	(2,0,-1)
67.73	1.3835	10.2	(2,0,3)
69.03	1.3606	1.3	(1,2,-2)
69.03	1.3606	1.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.70631

eV/atom

Energy/atom

-34.76225

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7622

eV/atom

Volume/atom

18.37

Å³

c/a Ratio

1.6471

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)

aaaciqly aaadwoks aaaehamy aaaetqmp aaafisub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007692

Reference Citation

The crystal structure and related material properties of HfPd were obtained from the Materials Project database (MP-ID: mp-1007692, 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_HfPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28092964
_cell_length_b   4.34850000
_cell_length_c   5.40404132
_cell_angle_alpha   90.00000000
_cell_angle_beta   72.32830419
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd
_chemical_formula_sum   'Hf2 Pd2'
_cell_volume   73.46188513
_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  0.14251420  0.75000000  0.71497461  1.0
  Hf  Hf1  1  0.85748680  0.25000000  0.28502539  1.0
  Pd  Pd2  1  0.41084691  0.75000000  0.17830518  1.0
  Pd  Pd3  1  0.58915309  0.25000000  0.82169482  1.0

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