Ag3Pd

传统材料 TRA

MP-ID: mp-1183206 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ag3Pd

MP-ID

mp-1183206

Elements

Sites

Density

10.7087

g/cm³

Volume

133.36

Å³

Cell a

5.7203

Cell b

5.7203

Cell c

4.7061

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

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 24)

2θ	d (Å)	I	hkl
36.27	2.4770	24.0	(2,-2,0,0)
36.27	2.4770	24.0	(0,2,-2,0)
36.27	2.4770	24.0	(2,0,-2,0)
38.25	2.3531	82.6	(0,0,0,2)
41.18	2.1919	100.0	(2,-2,0,1)
41.18	2.1919	100.0	(0,2,-2,1)
41.18	2.1919	100.0	(2,0,-2,1)
53.73	1.7060	14.8	(2,-2,0,2)
53.73	1.7060	29.6	(2,0,-2,2)
65.24	1.4301	16.1	(2,-4,2,0)
65.24	1.4301	16.1	(4,-2,-2,0)
65.24	1.4301	16.1	(2,2,-4,0)
71.14	1.3253	18.5	(2,-2,0,3)
71.14	1.3253	37.1	(2,0,-2,3)
76.99	1.2385	2.5	(4,-4,0,0)
76.99	1.2385	2.5	(0,4,-4,0)
76.99	1.2385	2.5	(4,0,-4,0)
78.22	1.2221	18.9	(2,-4,2,2)
78.22	1.2221	18.9	(4,-2,-2,2)
78.22	1.2221	9.5	(2,2,-4,2)
78.22	1.2221	9.5	(2,2,-4,-2)
80.13	1.1977	13.3	(4,-4,0,1)
80.13	1.1977	13.3	(0,4,-4,1)
80.13	1.1977	13.3	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.06175

eV/atom

Energy/atom

-21.81877

eV/atom

Energy above Hull

0.0050

eV/atom

Uncorrected Energy

-21.8188

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

0.8227

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

Ag · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.928

Family

Binary Alloy

Matrix Element

Ag · 0.750

Related Tasks

Related computation task IDs (5)

aaadohoe aaadvszw aaaekwkx aaaeqfll aaafbeih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183206

Reference Citation

The crystal structure and related material properties of Ag3Pd were obtained from the Materials Project database (MP-ID: mp-1183206, 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_Ag3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72032969
_cell_length_b   5.72033081
_cell_length_c   4.70610493
_cell_angle_alpha   89.99999969
_cell_angle_beta   90.00000010
_cell_angle_gamma   120.00005981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3Pd
_chemical_formula_sum   'Ag6 Pd2'
_cell_volume   133.36263915
_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
  Ag  Ag0  1  0.83213328  0.16786644  0.75000144  1.0
  Ag  Ag1  1  0.33573232  0.16786655  0.75000144  1.0
  Ag  Ag2  1  0.83213333  0.66426592  0.75000144  1.0
  Ag  Ag3  1  0.16787384  0.83212640  0.24999955  1.0
  Ag  Ag4  1  0.66425444  0.83212626  0.24999954  1.0
  Ag  Ag5  1  0.16787382  0.33574557  0.24999955  1.0
  Pd  Pd6  1  0.66666791  0.33333381  0.24999949  1.0
  Pd  Pd7  1  0.33333306  0.66666705  0.75000155  1.0

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