Nd2Sm(OsO5)2

High-Entropy Materials HEA

MP-ID: mp-3296588 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd2Sm(OsO5)2

MP-ID

mp-3296588

Elements

Sites

Density

8.6326

g/cm³

Volume

188.38

Å³

Cell a

5.4847

Cell b

5.4847

Cell c

6.9163

α Angle

72.62

β Angle

72.62

γ Angle

90.55

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
17.04	5.2034	12.9	(1,0,0)
18.41	4.8203	34.5	(1,0,1)
22.82	3.8969	16.3	(1,-1,0)
23.30	3.8182	9.0	(1,1,1)
25.48	3.4959	14.5	(0,1,-1)
25.48	3.4959	14.5	(1,0,-1)
25.49	3.4947	25.2	(1,1,0)
26.95	3.3086	100.0	(1,-1,1)
28.24	3.1601	1.2	(1,0,2)
28.51	3.1312	3.7	(0,0,2)
29.11	3.0671	66.6	(1,1,2)
32.84	2.7273	38.9	(0,2,1)
32.84	2.7273	38.9	(2,0,1)
34.28	2.6156	19.9	(1,1,-1)
34.47	2.6017	2.4	(0,2,0)
34.47	2.6017	2.4	(2,0,0)
36.82	2.4409	11.2	(1,-1,2)
37.60	2.3922	7.2	(2,-1,1)
37.93	2.3721	11.2	(0,1,-2)
37.93	2.3721	11.2	(1,0,-2)
38.87	2.3166	2.8	(2,1,2)
39.81	2.2645	1.7	(1,1,3)
40.41	2.2322	25.0	(2,1,0)
41.19	2.1914	25.8	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.47450

eV/atom

Energy/atom

-19.42549

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4255

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.2610

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

3.3296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9302

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.826

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296588

Reference Citation

The crystal structure and related material properties of Nd2Sm(OsO5)2 were obtained from the Materials Project database (MP-ID: mp-3296588, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Nd2Sm(OsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48467787
_cell_length_b   5.48467826
_cell_length_c   6.91626872
_cell_angle_alpha   72.62235149
_cell_angle_beta   72.62234571
_cell_angle_gamma   90.55129649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Sm(OsO5)2
_chemical_formula_sum   'Nd2 Sm1 Os2 O10'
_cell_volume   188.37537450
_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
  Nd  Nd0  1  0.75465977  0.24534023  0.50000000  1.0
  Nd  Nd1  1  0.24534023  0.75465977  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os3  1  0.13122551  0.13122551  0.82467799  1.0
  Os  Os4  1  0.86877449  0.86877449  0.17532201  1.0
  O  O5  1  0.82623869  0.82623869  0.47462561  1.0
  O  O6  1  0.17376131  0.17376131  0.52537439  1.0
  O  O7  1  0.59214423  0.59214423  0.28197903  1.0
  O  O8  1  0.40785577  0.40785577  0.71802097  1.0
  O  O9  1  0.38195513  0.89523244  0.78764035  1.0
  O  O10  1  0.85080677  0.85080677  0.89672084  1.0
  O  O11  1  0.14919323  0.14919323  0.10327916  1.0
  O  O12  1  0.89523244  0.38195513  0.78764035  1.0
  O  O13  1  0.61804487  0.10476756  0.21235965  1.0
  O  O14  1  0.10476756  0.61804487  0.21235965  1.0

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