SmNp2O6

高熵材料 HEA

MP-ID: mp-3250461 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

SmNp2O6

MP-ID

mp-3250461

Elements

Sites

Density

10.1483

g/cm³

Volume

117.87

Å³

Cell a

6.6637

Cell b

6.6637

Cell c

6.6637

α Angle

147.22

β Angle

132.09

γ Angle

59.27

Space Group

Immm

Point Group

mmm

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
15.30	5.7921	2.7	(1,1,-1)
18.09	4.9027	6.4	(1,0,0)
24.89	3.5770	2.8	(0,1,0)
28.40	3.1432	100.0	(2,1,-1)
28.91	3.0882	47.9	(1,-1,0)
28.91	3.0882	47.9	(0,0,1)
30.88	2.8960	1.0	(2,2,-2)
32.87	2.7250	1.5	(1,1,0)
33.11	2.7056	23.5	(1,-1,1)
33.26	2.6941	46.3	(1,2,-1)
41.86	2.1579	1.5	(2,-1,0)
42.81	2.1125	1.9	(2,2,-1)
47.07	1.9307	16.8	(3,3,-3)
47.63	1.9091	32.6	(2,1,0)
47.63	1.9091	32.6	(0,3,-2)
48.41	1.8804	15.6	(1,-1,-1)
56.19	1.6371	7.7	(3,3,-2)
56.19	1.6371	23.0	(4,2,-3)
56.29	1.6342	15.3	(3,0,0)
56.59	1.6264	15.1	(2,-2,1)
57.08	1.6137	22.1	(0,3,-1)
57.08	1.6137	7.4	(2,1,-3)
58.75	1.5716	10.2	(4,2,-2)
59.90	1.5441	9.7	(2,-2,0)

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Energy Properties

Formation Energy/atom

-3.67476

eV/atom

Energy/atom

-29.40993

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4099

eV/atom

Volume/atom

13.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0117

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250461

Reference Citation

The crystal structure and related material properties of SmNp2O6 were obtained from the Materials Project database (MP-ID: mp-3250461, 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_SmNp2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66366450
_cell_length_b   6.66366437
_cell_length_c   6.66366411
_cell_angle_alpha   147.21904659
_cell_angle_beta   132.08916846
_cell_angle_gamma   59.26733959
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNp2O6
_chemical_formula_sum   'Sm1 Np2 O6'
_cell_volume   117.87021725
_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
  Sm  Sm0  1  0.00000000  0.00000000  0.00000000  1.0
  Np  Np1  1  0.66418457  0.66418457  1.00000000  1.0
  Np  Np2  1  0.33581543  0.33581543  0.00000000  1.0
  O  O3  1  0.26665677  0.50000000  0.76665677  1.0
  O  O4  1  0.91289892  0.17100095  0.74189797  1.0
  O  O5  1  0.57089702  0.82899905  0.74189797  1.0
  O  O6  1  0.73334323  0.50000000  0.23334323  1.0
  O  O7  1  0.42910298  0.17100095  0.25810203  1.0
  O  O8  1  0.08710108  0.82899905  0.25810203  1.0

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