PrSi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9968 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

PrSi

MP-ID

mp-9968

Elements

Sites

Density

5.6592

g/cm³

Volume

198.35

Å³

Cell a

3.9620

Cell b

5.9904

Cell c

8.3571

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
18.22	4.8688	10.5	(0,1,1)
21.26	4.1785	24.2	(0,0,2)
26.00	3.4272	31.4	(0,1,2)
26.98	3.3046	37.4	(1,1,0)
29.06	3.0731	100.0	(1,1,1)
29.83	2.9952	1.4	(0,2,0)
31.11	2.8751	73.6	(1,0,2)
31.74	2.8196	82.3	(0,2,1)
34.61	2.5920	42.8	(1,1,2)
35.54	2.5259	50.4	(0,1,3)
39.22	2.2972	40.6	(1,2,1)
42.44	2.1299	6.0	(1,1,3)
43.64	2.0741	1.1	(1,2,2)
45.80	1.9810	24.3	(2,0,0)
46.01	1.9727	18.4	(0,1,4)
49.31	1.8481	18.8	(1,0,4)
49.69	1.8349	1.8	(2,1,1)
50.31	1.8136	33.5	(1,2,3)
50.67	1.8017	8.8	(0,3,2)
51.02	1.7900	5.1	(2,0,2)
51.23	1.7831	11.6	(1,3,0)
51.77	1.7659	2.3	(1,1,4)
52.47	1.7439	9.5	(1,3,1)
53.42	1.7151	8.8	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.69861

eV/atom

Energy/atom

-5.80901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8862

eV/atom

Volume/atom

24.79

Å³

c/a Ratio

2.1093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

76.517

GPa

G_VRH

50.930

GPa

Young's Modulus E

125.046

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.502

Vickers Hardness Est.

9.381

GPa

Ductility

Ductile

Anisotropy

0.196

Lame λ

42.564

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Pr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1960

Homogeneous Poisson ν

0.2280

Debye Temperature

616.7

Sound Velocity

3,321.9

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaadmwmz aaadsvwq aaaemryt aaaeupyy aaafihvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9968

Reference Citation

The crystal structure and related material properties of PrSi were obtained from the Materials Project database (MP-ID: mp-9968, 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_PrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96197134
_cell_length_b   5.99039537
_cell_length_c   8.35708947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSi
_chemical_formula_sum   'Pr4 Si4'
_cell_volume   198.34527922
_cell_formula_units_Z   4
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  0.25000000  0.38664707  0.67923782  1.0
  Pr  Pr1  1  0.75000000  0.61335293  0.32076318  1.0
  Pr  Pr2  1  0.75000000  0.88664707  0.82076218  1.0
  Pr  Pr3  1  0.25000000  0.11335293  0.17923782  1.0
  Si  Si4  1  0.25000000  0.88103558  0.53448794  1.0
  Si  Si5  1  0.75000000  0.11896442  0.46551206  1.0
  Si  Si6  1  0.75000000  0.38103558  0.96551206  1.0
  Si  Si7  1  0.25000000  0.61896442  0.03448794  1.0

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