Pr7Pd3

传统材料 TRA

MP-ID: mp-1106268 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Pr7Pd3

MP-ID

mp-1106268

Elements

Sites

Density

7.2153

g/cm³

Volume

600.96

Å³

Cell a

6.5455

Cell b

10.3134

Cell c

10.3134

α Angle

120.32

β Angle

90.00

γ Angle

90.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
9.94	8.9023	1.2	(0,1,-1,0)
16.78	5.2826	5.2	(1,1,-2,-1)
16.81	5.2735	10.3	(1,1,-2,0)
17.20	5.1566	6.1	(0,2,-2,-1)
17.28	5.1313	3.0	(0,1,-1,1)
26.38	3.3790	9.0	(0,3,-3,-2)
26.43	3.3718	8.8	(0,3,-3,-1)
26.53	3.3600	8.7	(0,2,-2,1)
27.25	3.2728	8.2	(2,0,-2,0)
29.05	3.0735	39.1	(2,1,-3,-1)
29.07	3.0718	77.6	(2,1,-3,0)
29.76	3.0025	82.9	(1,3,-4,-2)
29.81	2.9975	83.2	(1,3,-4,-1)
29.89	2.9892	82.2	(1,2,-3,1)
29.96	2.9821	15.8	(0,3,-3,-3)
30.12	2.9674	31.2	(0,3,-3,0)
32.40	2.7632	17.0	(2,2,-4,-1)
32.45	2.7593	8.4	(2,1,-3,1)
33.01	2.7137	50.2	(1,3,-4,-3)
33.15	2.7027	100.0	(1,3,-4,0)
33.94	2.6413	46.5	(2,2,-4,-2)
34.00	2.6367	91.9	(2,2,-4,0)
34.80	2.5783	79.7	(0,4,-4,-2)
34.97	2.5657	39.2	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.47278

eV/atom

Energy/atom

-5.38358

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3836

eV/atom

Volume/atom

30.05

Å³

c/a Ratio

1.5756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

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

Pr · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Binary Alloy

Matrix Element

Pr · 0.700

Related Tasks

Related computation task IDs (1)

aaaedagb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106268

Reference Citation

The crystal structure and related material properties of Pr7Pd3 were obtained from the Materials Project database (MP-ID: mp-1106268, 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_Pr7Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54549600
_cell_length_b   10.31336436
_cell_length_c   10.31336436
_cell_angle_alpha   120.32496060
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7Pd3
_chemical_formula_sum   'Pr14 Pd6'
_cell_volume   600.95572421
_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
  Pr  Pr0  1  0.45188100  0.33314400  0.66685600  1.0
  Pr  Pr1  1  0.95188100  0.66685600  0.33314400  1.0
  Pr  Pr2  1  0.24367700  0.12629700  0.87370300  1.0
  Pr  Pr3  1  0.24454700  0.74721300  0.87358100  1.0
  Pr  Pr4  1  0.24454700  0.12641900  0.25278700  1.0
  Pr  Pr5  1  0.74367700  0.87370300  0.12629700  1.0
  Pr  Pr6  1  0.74454700  0.25278700  0.12641900  1.0
  Pr  Pr7  1  0.74454700  0.87358100  0.74721300  1.0
  Pr  Pr8  1  0.44478100  0.53821700  0.46178300  1.0
  Pr  Pr9  1  0.44568100  0.92336000  0.46167600  1.0
  Pr  Pr10  1  0.44568100  0.53832400  0.07664000  1.0
  Pr  Pr11  1  0.94478100  0.46178300  0.53821700  1.0
  Pr  Pr12  1  0.94568100  0.07664000  0.53832400  1.0
  Pr  Pr13  1  0.94568100  0.46167600  0.92336000  1.0
  Pd  Pd14  1  0.19083300  0.81130600  0.18869400  1.0
  Pd  Pd15  1  0.19068600  0.37774500  0.18904500  1.0
  Pd  Pd16  1  0.19068600  0.81095500  0.62225500  1.0
  Pd  Pd17  1  0.69083300  0.18869400  0.81130600  1.0
  Pd  Pd18  1  0.69068600  0.62225500  0.81095500  1.0
  Pd  Pd19  1  0.69068600  0.18904500  0.37774500  1.0

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