PrGa2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-668 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

PrGa2

MP-ID

mp-668

Elements

Sites

Density

6.7702

g/cm³

Volume

68.76

Å³

Cell a

4.2574

Cell b

4.2574

Cell c

4.3807

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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 18)

2θ	d (Å)	I	hkl
24.14	3.6870	3.3	(1,-1,0,0)
24.14	3.6870	6.7	(1,0,-1,0)
31.72	2.8209	100.0	(1,0,-1,1)
41.21	2.1904	14.6	(0,0,0,2)
42.47	2.1287	26.8	(2,-1,-1,0)
42.47	2.1287	13.4	(1,1,-2,0)
48.33	1.8831	3.2	(1,0,-1,2)
49.44	1.8435	1.5	(2,0,-2,0)
53.96	1.6992	22.0	(2,0,-2,1)
60.66	1.5265	27.5	(2,-1,-1,2)
66.27	1.4104	1.3	(2,0,-2,2)
69.20	1.3576	10.3	(1,0,-1,3)
70.97	1.3280	3.2	(2,-3,1,1)
70.97	1.3280	15.9	(3,-1,-2,1)
77.70	1.2290	2.2	(3,-3,0,0)
77.70	1.2290	4.4	(3,0,-3,0)
84.68	1.1447	6.0	(2,0,-2,3)
89.49	1.0952	1.6	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.80788

eV/atom

Energy/atom

-18.23772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2377

eV/atom

Volume/atom

22.92

Å³

c/a Ratio

1.0290

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

K_VRH

69.061

GPa

G_VRH

52.941

GPa

Young's Modulus E

126.499

GPa

Poisson Ratio ν

0.195

Pugh Ratio K/G

1.304

Vickers Hardness Est.

11.941

GPa

Ductility

Ductile

Anisotropy

0.186

Lame λ

33.767

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Ga · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1860

Homogeneous Poisson ν

0.1950

Debye Temperature

408.0

Sound Velocity

3,085.4

m/s

Homogeneity

0.1950

Related Tasks

Related computation task IDs (5)

aaadmvjr aaadrzho aaaegwfi aaaeunui aaafwyfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-668

Reference Citation

The crystal structure and related material properties of PrGa2 were obtained from the Materials Project database (MP-ID: mp-668, 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_PrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25737195
_cell_length_b   4.25737204
_cell_length_c   4.38070020
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrGa2
_chemical_formula_sum   'Pr1 Ga2'
_cell_volume   68.76339834
_cell_formula_units_Z   1
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  0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.50000000  1.0
  Ga  Ga2  1  0.33333300  0.66666700  0.50000000  1.0

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