KPr3

Traditional Materials TRA

MP-ID: mp-1185158 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

KPr3

MP-ID

mp-1185158

Elements

Sites

Density

4.6620

g/cm³

Volume

328.99

Å³

Cell a

7.9665

Cell b

7.9665

Cell c

5.9856

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
12.83	6.8992	26.3	(1,0,-1,0)
19.64	4.5212	11.4	(1,0,-1,1)
22.32	3.9833	8.4	(2,-1,-1,0)
25.83	3.4496	12.1	(2,-2,0,0)
25.83	3.4496	24.2	(2,0,-2,0)
29.85	2.9928	34.8	(0,0,0,2)
29.90	2.9888	50.0	(2,-2,0,1)
29.90	2.9888	100.0	(2,0,-2,1)
32.61	2.7456	5.9	(1,0,-1,2)
37.59	2.3927	4.6	(2,-1,-1,2)
37.63	2.3907	16.5	(3,-1,-2,1)
39.17	2.2997	2.7	(3,0,-3,0)
39.88	2.2606	22.7	(2,0,-2,2)
42.09	2.1467	6.0	(3,0,-3,1)
45.55	1.9916	28.5	(4,-2,-2,0)
47.43	1.9167	1.3	(1,0,-1,3)
47.52	1.9135	1.4	(4,-1,-3,0)
50.02	1.8235	2.8	(3,0,-3,2)
53.02	1.7271	29.6	(2,0,-2,3)
53.10	1.7248	1.5	(4,-4,0,0)
53.10	1.7248	3.0	(4,0,-4,0)
55.41	1.6581	31.6	(4,-2,-2,2)
55.44	1.6574	22.4	(4,0,-4,1)
57.14	1.6122	1.7	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

0.42398

eV/atom

Energy/atom

-23.13355

eV/atom

Energy above Hull

0.4240

eV/atom

Uncorrected Energy

-3.4393

eV/atom

Volume/atom

41.12

Å³

c/a Ratio

0.7513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8329

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

Pr · 0.750

Related Tasks

Related computation task IDs (2)

aaadcbar aaadvgtx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185158

Reference Citation

The crystal structure and related material properties of KPr3 were obtained from the Materials Project database (MP-ID: mp-1185158, 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_KPr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96654221
_cell_length_b   7.96654221
_cell_length_c   5.98559500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000178
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPr3
_chemical_formula_sum   'K2 Pr6'
_cell_volume   328.98619591
_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
  K  K0  1  0.33333300  0.66666700  0.75000000  1.0
  K  K1  1  0.66666700  0.33333300  0.25000000  1.0
  Pr  Pr2  1  0.15462000  0.30923900  0.25000000  1.0
  Pr  Pr3  1  0.69076100  0.84538000  0.25000000  1.0
  Pr  Pr4  1  0.15462000  0.84538000  0.25000000  1.0
  Pr  Pr5  1  0.84538000  0.69076100  0.75000000  1.0
  Pr  Pr6  1  0.30923900  0.15462000  0.75000000  1.0
  Pr  Pr7  1  0.84538000  0.15462000  0.75000000  1.0

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