PrH

Traditional Materials TRA

MP-ID: mp-975657 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

PrH

MP-ID

mp-975657

Elements

Sites

Density

5.8204

g/cm³

Volume

80.98

Å³

Cell a

3.9117

Cell b

3.9117

Cell c

6.1108

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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 23)

2θ	d (Å)	I	hkl
26.31	3.3876	24.7	(1,0,-1,0)
29.23	3.0554	24.7	(0,0,0,2)
30.16	2.9628	100.0	(1,0,-1,1)
39.73	2.2689	16.2	(1,0,-1,2)
46.43	1.9559	21.0	(2,-1,-1,0)
52.41	1.7457	21.8	(1,0,-1,3)
54.15	1.6938	3.3	(2,0,-2,0)
55.81	1.6473	24.0	(2,-1,-1,2)
56.37	1.6323	17.2	(2,0,-2,1)
60.61	1.5277	3.1	(0,0,0,4)
62.72	1.4814	4.2	(2,0,-2,2)
67.22	1.3926	3.4	(1,0,-1,4)
72.59	1.3024	8.2	(2,0,-2,3)
74.04	1.2804	2.6	(3,-1,-2,0)
75.93	1.2532	14.3	(3,-1,-2,1)
79.63	1.2040	5.6	(2,-1,-1,4)
79.63	1.2040	2.8	(1,1,-2,4)
81.51	1.1809	1.3	(3,-2,-1,2)
81.51	1.1809	2.7	(3,-1,-2,2)
84.22	1.1496	5.6	(1,0,-1,5)
85.62	1.1344	1.8	(2,0,-2,4)
86.11	1.1292	1.2	(3,-3,0,0)
86.11	1.1292	2.4	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.45578

eV/atom

Energy/atom

-16.88531

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-4.4590

eV/atom

Volume/atom

20.24

Å³

c/a Ratio

1.5622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.489

Family

Binary Alloy

Matrix Element

Pr · 0.500

Related Tasks

Related computation task IDs (5)

aaaddkdb aaadnwbu aaadwppq aaaetdss aaafxeko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975657

Reference Citation

The crystal structure and related material properties of PrH were obtained from the Materials Project database (MP-ID: mp-975657, 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_PrH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91169814
_cell_length_b   3.91169814
_cell_length_c   6.11079100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000234
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrH
_chemical_formula_sum   'Pr2 H2'
_cell_volume   80.97644722
_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  0.66666700  0.33333300  0.88478400  1.0
  Pr  Pr1  1  0.33333300  0.66666700  0.38478400  1.0
  H  H2  1  0.66666700  0.33333300  0.49021500  1.0
  H  H3  1  0.33333300  0.66666700  0.99021500  1.0

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