PrH3

Elasticity Data ELA

MP-ID: mp-981547 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

PrH3

MP-ID

mp-981547

Elements

Sites

Density

5.7917

g/cm³

Volume

41.27

Å³

Cell a

3.9869

Cell b

3.9869

Cell c

3.9869

α Angle

124.61

β Angle

124.61

γ Angle

82.18

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 18)

2θ	d (Å)	I	hkl
28.29	3.1544	100.0	(1,0,-1)
29.73	3.0048	22.0	(1,1,-1)
34.22	2.6205	30.4	(1,-1,0)
45.95	1.9749	28.5	(2,0,-1)
49.17	1.8530	11.6	(1,-1,1)
51.89	1.7622	18.8	(2,1,-2)
57.70	1.5977	27.3	(2,-1,-1)
58.52	1.5772	13.1	(2,0,-2)
61.75	1.5024	2.9	(2,2,-2)
72.08	1.3102	3.6	(2,-2,0)
72.52	1.3034	6.9	(2,2,-3)
74.27	1.2769	12.9	(3,0,-2)
79.16	1.2100	5.4	(2,-1,-2)
79.87	1.2010	5.3	(3,-1,-1)
82.27	1.1719	5.0	(2,-2,1)
82.69	1.1670	5.0	(3,1,-3)
84.80	1.1433	4.6	(3,2,-3)
89.84	1.0918	8.5	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.60363

eV/atom

Energy/atom

-10.54596

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5460

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.157

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

83.047

GPa

G_VRH

42.938

GPa

Young's Modulus E

109.877

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.934

Vickers Hardness Est.

5.338

GPa

Ductility

Brittle

Anisotropy

6.714

Lame λ

54.422

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.7140

Homogeneous Poisson ν

0.2790

Homogeneity

0.2790

Related Tasks

Related computation task IDs (5)

aaadnsnw aaadwkqn aaaehfzp aaaetsog aaafiudf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981547

Reference Citation

The crystal structure and related material properties of PrH3 were obtained from the Materials Project database (MP-ID: mp-981547, 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_PrH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98691158
_cell_length_b   3.98691158
_cell_length_c   3.98691158
_cell_angle_alpha   124.61091080
_cell_angle_beta   124.61091080
_cell_angle_gamma   82.18349500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrH3
_chemical_formula_sum   'Pr1 H3'
_cell_volume   41.26647959
_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
  H  H1  1  0.74999900  0.25000000  0.49999900  1.0
  H  H2  1  0.25000000  0.74999900  0.49999900  1.0
  H  H3  1  0.50000000  0.50000000  0.00000000  1.0

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