Pr7Pt3

传统材料 TRA

MP-ID: mp-1106063 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Pr7Pt3

MP-ID

mp-1106063

Elements

Sites

Density

8.7571

g/cm³

Volume

596.02

Å³

Cell a

6.5446

Cell b

10.2474

Cell c

10.2474

α Angle

119.86

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
16.82	5.2699	38.9	(1,1,-2,0)
16.84	5.2659	19.3	(1,1,-2,-1)
17.27	5.1347	6.9	(0,1,-1,1)
17.31	5.1237	13.8	(0,1,-1,-2)
19.98	4.4436	9.6	(0,0,0,2)
20.03	4.4341	4.7	(0,2,-2,-2)
24.21	3.6763	14.9	(1,2,-3,0)
24.25	3.6709	7.4	(1,2,-3,-2)
27.25	3.2723	16.0	(2,0,-2,0)
29.08	3.0708	52.8	(2,1,-3,0)
29.09	3.0700	26.3	(2,1,-3,-1)
29.88	2.9899	56.5	(1,2,-3,1)
29.92	2.9862	56.2	(1,-1,0,3)
29.94	2.9841	56.3	(1,3,-4,-2)
30.17	2.9624	33.8	(0,3,-3,0)
30.23	2.9560	16.7	(0,3,-3,-3)
32.44	2.7596	9.9	(2,1,-3,1)
32.47	2.7578	19.9	(2,2,-4,-1)
33.20	2.6988	100.0	(1,3,-4,0)
33.26	2.6940	49.5	(1,3,-4,-3)
34.02	2.6349	93.7	(2,2,-4,0)
34.05	2.6329	46.5	(2,2,-4,-2)
34.95	2.5674	44.6	(0,2,-2,2)
35.03	2.5618	89.2	(0,2,-2,-4)

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Energy Properties

Formation Energy/atom

-0.71167

eV/atom

Energy/atom

-5.88985

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8898

eV/atom

Volume/atom

29.80

Å³

c/a Ratio

1.5658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaaeepfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106063

Reference Citation

The crystal structure and related material properties of Pr7Pt3 were obtained from the Materials Project database (MP-ID: mp-1106063, 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_Pr7Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54456900
_cell_length_b   10.24738849
_cell_length_c   10.24738849
_cell_angle_alpha   119.85726920
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7Pt3
_chemical_formula_sum   'Pr14 Pt6'
_cell_volume   596.02011112
_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  0.45787500  0.33335900  0.66664100  1.0
  Pr  Pr1  1  0.95787500  0.66664100  0.33335900  1.0
  Pr  Pr2  1  0.24847100  0.12715800  0.87284200  1.0
  Pr  Pr3  1  0.24791500  0.74618600  0.87313200  1.0
  Pr  Pr4  1  0.24791500  0.12686800  0.25381400  1.0
  Pr  Pr5  1  0.74847100  0.87284200  0.12715800  1.0
  Pr  Pr6  1  0.74791500  0.25381400  0.12686800  1.0
  Pr  Pr7  1  0.74791500  0.87313200  0.74618600  1.0
  Pr  Pr8  1  0.44152600  0.53775300  0.46224700  1.0
  Pr  Pr9  1  0.44120900  0.92441000  0.46229100  1.0
  Pr  Pr10  1  0.44120900  0.53770900  0.07559000  1.0
  Pr  Pr11  1  0.94152600  0.46224700  0.53775300  1.0
  Pr  Pr12  1  0.94120900  0.07559000  0.53770900  1.0
  Pr  Pr13  1  0.94120900  0.46229100  0.92441000  1.0
  Pt  Pt14  1  0.18911300  0.81084400  0.18915600  1.0
  Pt  Pt15  1  0.18888300  0.37830100  0.18936300  1.0
  Pt  Pt16  1  0.18888300  0.81063700  0.62169900  1.0
  Pt  Pt17  1  0.68911300  0.18915600  0.81084400  1.0
  Pt  Pt18  1  0.68888300  0.62169900  0.81063700  1.0
  Pt  Pt19  1  0.68888300  0.18936300  0.37830100  1.0

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