SrPr(CuH4)2

High-Entropy Materials HEA

MP-ID: mp-3253487 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrPr(CuH4)2

MP-ID

mp-3253487

Elements

Sites

Density

5.1719

g/cm³

Volume

116.77

Å³

Cell a

6.3443

Cell b

6.3443

Cell c

4.9541

α Angle

90.00

β Angle

90.00

γ Angle

144.16

Space Group

Amm2

Point Group

mm2

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
14.67	6.0365	12.1	(1,-1,0)
17.90	4.9541	5.7	(0,0,1)
23.23	3.8296	19.7	(1,-1,1)
23.95	3.7151	5.8	(1,0,0)
29.60	3.0182	63.2	(2,-2,0)
30.07	2.9722	69.8	(1,0,1)
30.07	2.9722	69.8	(0,1,1)
31.94	2.8023	21.6	(2,-1,0)
34.81	2.5776	15.2	(2,-2,1)
36.27	2.4771	44.9	(0,0,2)
36.85	2.4391	100.0	(2,-1,1)
39.32	2.2916	2.2	(1,-1,2)
43.93	2.0610	1.5	(1,0,2)
43.93	2.0610	1.5	(0,1,2)
45.06	2.0122	1.4	(3,-3,0)
46.52	1.9523	23.6	(1,1,0)
47.48	1.9148	34.7	(2,-2,2)
47.95	1.8971	19.4	(3,-2,1)
48.85	1.8643	7.6	(3,-3,1)
49.09	1.8559	6.9	(2,-1,2)
49.09	1.8559	6.9	(1,-2,2)
52.62	1.7393	4.8	(2,0,1)
56.11	1.6392	10.1	(3,-1,0)
56.11	1.6392	10.1	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.36888

eV/atom

Energy/atom

-8.19255

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.1926

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

0.7809

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

94.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4259

smaller = more stable mixing

VEC

2.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253487

Reference Citation

The crystal structure and related material properties of SrPr(CuH4)2 were obtained from the Materials Project database (MP-ID: mp-3253487, 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_SrPr(CuH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34430648
_cell_length_b   6.34430583
_cell_length_c   4.95414260
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.15628220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPr(CuH4)2
_chemical_formula_sum   'Sr1 Pr1 Cu2 H8'
_cell_volume   116.76704902
_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
  Sr  Sr0  1  0.86760125  0.13239975  0.75000100  1.0
  Pr  Pr1  1  0.13055981  0.86944119  0.25000000  1.0
  Cu  Cu2  1  0.40447143  0.59553057  0.25000000  1.0
  Cu  Cu3  1  0.59610117  0.40390083  0.75000100  1.0
  H  H4  1  0.50042708  0.49957492  0.00044235  1.0
  H  H5  1  0.30586982  0.69413118  0.01822561  1.0
  H  H6  1  0.92406421  0.07593779  0.25000000  1.0
  H  H7  1  0.30586982  0.69413118  0.48177339  1.0
  H  H8  1  0.50042708  0.49957492  0.49955665  1.0
  H  H9  1  0.68654331  0.31345769  0.49690687  1.0
  H  H10  1  0.09153071  0.90847129  0.75000100  1.0
  H  H11  1  0.68654331  0.31345769  0.00309313  1.0

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