ErNp7H24

High-Entropy Materials HEA

MP-ID: mp-3294375 · Space group: Pm-3 (#200)

Materials Project API

Basic Information

Formula

ErNp7H24

MP-ID

mp-3294375

Elements

Sites

Density

10.3672

g/cm³

Volume

296.39

Å³

Cell a

6.6674

Cell b

6.6674

Cell c

6.6674

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
26.74	3.3337	28.9	(2,0,0)
29.97	2.9817	100.0	(2,1,0)
32.91	2.7219	67.7	(2,1,1)
47.22	1.9247	11.3	(2,2,2)
49.28	1.8492	27.4	(3,2,0)
51.27	1.7819	40.9	(3,2,1)
55.10	1.6668	17.8	(4,0,0)
62.28	1.4909	11.3	(4,2,0)
63.99	1.4549	24.5	(4,2,1)
65.69	1.4215	9.7	(3,3,2)
77.02	1.2381	22.1	(4,3,2)
78.59	1.2173	11.9	(5,2,1)
81.70	1.1786	11.7	(4,4,0)
87.86	1.1112	5.9	(4,4,2)
89.39	1.0961	5.3	(6,1,0)

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Energy Properties

Formation Energy/atom

-0.62717

eV/atom

Energy/atom

-22.44022

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4402

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9990

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.067480

μB/Å³

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4584

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

103.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3708

smaller = more stable mixing

VEC

1.440

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5976

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294375

Reference Citation

The crystal structure and related material properties of ErNp7H24 were obtained from the Materials Project database (MP-ID: mp-3294375, 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_ErNp7H24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66737405
_cell_length_b   6.66737405
_cell_length_c   6.66737405
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNp7H24
_chemical_formula_sum   'Er1 Np7 H24'
_cell_volume   296.39062388
_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
  Er  Er0  1  0.00000000  0.00000000  0.00000000  1.0
  Np  Np1  1  0.50000000  0.50000000  0.50000000  1.0
  Np  Np2  1  0.24840846  0.00000000  0.50000000  1.0
  Np  Np3  1  0.75159154  0.00000000  0.50000000  1.0
  Np  Np4  1  0.00000000  0.50000000  0.24840846  1.0
  Np  Np5  1  0.00000000  0.50000000  0.75159154  1.0
  Np  Np6  1  0.50000000  0.75159154  0.00000000  1.0
  Np  Np7  1  0.50000000  0.24840846  0.00000000  1.0
  H  H8  1  0.00000000  0.15440658  0.30137917  1.0
  H  H9  1  0.50000000  0.19516040  0.65591689  1.0
  H  H10  1  0.50000000  0.80483960  0.34408311  1.0
  H  H11  1  0.80483960  0.65591689  0.50000000  1.0
  H  H12  1  0.19516040  0.65591689  0.50000000  1.0
  H  H13  1  0.34408311  0.50000000  0.80483960  1.0
  H  H14  1  0.65591689  0.50000000  0.80483960  1.0
  H  H15  1  0.30137917  0.00000000  0.15440658  1.0
  H  H16  1  0.15440658  0.30137917  0.00000000  1.0
  H  H17  1  0.84559342  0.69862083  0.00000000  1.0
  H  H18  1  0.30137917  0.00000000  0.84559342  1.0
  H  H19  1  0.84559342  0.30137917  0.00000000  1.0
  H  H20  1  0.69862083  0.00000000  0.15440658  1.0
  H  H21  1  0.69862083  0.00000000  0.84559342  1.0
  H  H22  1  0.15440658  0.69862083  0.00000000  1.0
  H  H23  1  0.00000000  0.84559342  0.69862083  1.0
  H  H24  1  0.00000000  0.15440658  0.69862083  1.0
  H  H25  1  0.00000000  0.84559342  0.30137917  1.0
  H  H26  1  0.65591689  0.50000000  0.19516040  1.0
  H  H27  1  0.34408311  0.50000000  0.19516040  1.0
  H  H28  1  0.80483960  0.34408311  0.50000000  1.0
  H  H29  1  0.19516040  0.34408311  0.50000000  1.0
  H  H30  1  0.50000000  0.80483960  0.65591689  1.0
  H  H31  1  0.50000000  0.19516040  0.34408311  1.0

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