YbCe2NpH11

High-Entropy Materials HEA

MP-ID: mp-3248085 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbCe2NpH11

MP-ID

mp-3248085

Elements

Sites

Density

7.5637

g/cm³

Volume

153.98

Å³

Cell a

6.5647

Cell b

6.5647

Cell c

6.5647

α Angle

133.28

β Angle

130.27

γ Angle

70.62

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
16.55	5.3571	4.0	(1,1,-1)
18.08	4.9075	1.4	(1,0,0)
18.08	4.9075	1.4	(0,1,-1)
23.49	3.7877	1.8	(1,-1,0)
23.49	3.7877	1.8	(0,0,1)
28.87	3.0927	100.0	(2,0,-1)
28.87	3.0927	33.3	(1,1,-2)
32.44	2.7603	24.7	(1,-1,1)
33.45	2.6786	22.0	(2,2,-2)
34.45	2.6032	21.1	(1,-1,-1)
38.45	2.3414	1.1	(0,2,0)
41.28	2.1870	1.1	(2,2,-1)
47.29	1.9223	8.9	(3,1,-1)
47.29	1.9223	8.9	(1,3,-3)
48.04	1.8939	8.8	(2,-2,0)
48.04	1.8939	8.8	(0,0,2)
48.78	1.8668	16.3	(1,3,-1)
55.69	1.6506	5.4	(3,-1,0)
55.69	1.6506	5.4	(2,0,1)
55.69	1.6506	10.9	(1,-3,2)
57.02	1.6152	9.5	(3,3,-2)
57.02	1.6152	4.8	(2,4,-3)
57.02	1.6152	4.8	(3,3,-4)
58.34	1.5818	18.9	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.64601

eV/atom

Energy/atom

-15.26208

eV/atom

Energy above Hull

0.0026

eV/atom

Uncorrected Energy

-15.2621

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3458

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.733

Element Family

Alkali-AlkEarth

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8572

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1265

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

103.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4566

smaller = more stable mixing

VEC

2.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248085

Reference Citation

The crystal structure and related material properties of YbCe2NpH11 were obtained from the Materials Project database (MP-ID: mp-3248085, 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_YbCe2NpH11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56465091
_cell_length_b   6.56464960
_cell_length_c   6.56464890
_cell_angle_alpha   133.27513197
_cell_angle_beta   130.26946691
_cell_angle_gamma   70.61672865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe2NpH11
_chemical_formula_sum   'Yb1 Ce2 Np1 H11'
_cell_volume   153.97784465
_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
  Yb  Yb0  1  0.00000000  0.50000000  0.50000000  1.0
  Ce  Ce1  1  0.26098513  0.26098513  0.00000000  1.0
  Ce  Ce2  1  0.73901487  0.73901487  1.00000000  1.0
  Np  Np3  1  0.50000000  0.00000000  0.50000000  1.0
  H  H4  1  0.65325889  0.11575669  0.00097310  1.0
  H  H5  1  0.34674111  0.34771421  0.46249680  1.0
  H  H6  1  0.11478359  0.65228579  0.99902690  1.0
  H  H7  1  0.88521641  0.88424331  0.53750320  1.0
  H  H8  1  0.88521641  0.34771421  0.00097310  1.0
  H  H9  1  0.65325889  0.65228579  0.53750320  1.0
  H  H10  1  0.34674111  0.88424331  0.99902690  1.0
  H  H11  1  0.11478359  0.11575669  0.46249680  1.0
  H  H12  1  0.73477367  0.23477367  0.50000000  1.0
  H  H13  1  0.50000000  0.50000000  0.00000000  1.0
  H  H14  1  0.26522633  0.76522633  0.50000000  1.0

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