PrLu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978088 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrLu3

MP-ID

mp-978088

Elements

Sites

Density

8.7615

g/cm³

Volume

252.38

Å³

Cell a

7.1638

Cell b

7.1637

Cell c

5.6785

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
28.78	3.1020	11.8	(2,0,-2,0)
28.78	3.1020	23.6	(2,-2,0,0)
31.51	2.8393	37.4	(0,0,0,2)
32.90	2.7223	50.0	(2,0,-2,1)
32.90	2.7223	100.0	(2,-2,0,1)
43.20	2.0944	7.9	(2,0,-2,2)
43.20	2.0944	15.8	(2,-2,0,2)
50.99	1.7910	19.5	(4,-2,-2,0)
50.99	1.7909	9.7	(2,-4,2,0)
56.99	1.6158	10.5	(2,0,-2,3)
56.99	1.6158	21.1	(2,-2,0,3)
59.61	1.5510	1.5	(4,0,-4,0)
59.61	1.5510	1.5	(4,-4,0,0)
59.61	1.5510	1.5	(0,4,-4,0)
61.19	1.5148	22.6	(4,-2,-2,2)
61.19	1.5148	11.3	(2,-4,2,2)
62.03	1.4962	8.1	(4,0,-4,1)
62.03	1.4962	8.1	(4,-4,0,1)
62.03	1.4962	8.1	(0,4,-4,1)
65.78	1.4196	4.6	(0,0,0,4)
69.00	1.3612	2.0	(4,0,-4,2)
69.00	1.3612	2.0	(4,-4,0,2)
69.00	1.3612	2.0	(0,4,-4,2)
73.34	1.2909	1.7	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.00698

eV/atom

Energy/atom

-35.90392

eV/atom

Energy above Hull

0.0070

eV/atom

Uncorrected Energy

-35.9039

eV/atom

Volume/atom

31.55

Å³

c/a Ratio

0.7927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1226

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016330

μB/Å³

Elastic Properties

K_VRH

41.583

GPa

G_VRH

26.103

GPa

Young's Modulus E

64.759

GPa

Poisson Ratio ν

0.240

Pugh Ratio K/G

1.593

Vickers Hardness Est.

4.820

GPa

Ductility

Ductile

Anisotropy

0.021

Lame λ

24.181

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 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

0.637

Family

Binary Alloy

Matrix Element

Lu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0210

Homogeneous Poisson ν

0.2400

Homogeneity

0.2400

Related Tasks

Related computation task IDs (4)

aaadqeal aaadvctc aaaemojy aaaepmuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978088

Reference Citation

The crystal structure and related material properties of PrLu3 were obtained from the Materials Project database (MP-ID: mp-978088, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PrLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16379090
_cell_length_b   7.16374465
_cell_length_c   5.67854370
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99979296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrLu3
_chemical_formula_sum   'Pr2 Lu6'
_cell_volume   252.37800793
_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  0.33332733  0.66666416  0.74999900  1.0
  Pr  Pr1  1  0.66666309  0.33333104  0.25000000  1.0
  Lu  Lu2  1  0.16342796  0.32684131  0.25000000  1.0
  Lu  Lu3  1  0.67315033  0.83657366  0.25000000  1.0
  Lu  Lu4  1  0.16342696  0.83658465  0.25000000  1.0
  Lu  Lu5  1  0.83659472  0.67317191  0.74999900  1.0
  Lu  Lu6  1  0.32681590  0.16340945  0.74999900  1.0
  Lu  Lu7  1  0.83659372  0.16342381  0.74999900  1.0

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