Np4Al18OsPd5

高熵材料 HEA

MP-ID: mp-3295257 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Np4Al18OsPd5

MP-ID

mp-3295257

Elements

Sites

Density

7.4830

g/cm³

Volume

478.44

Å³

Cell a

7.6281

Cell b

7.6281

Cell c

9.4702

α Angle

90.08

β Angle

90.08

γ Angle

119.75

Space Group

Point Group

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
9.34	9.4702	3.9	(0,0,0,1)
13.37	6.6230	12.1	(1,0,-1,0)
13.42	6.5976	31.6	(1,-1,0,0)
16.31	5.4332	34.0	(1,0,-1,-1)
16.35	5.4216	11.7	(1,0,-1,1)
16.35	5.4216	11.7	(0,1,-1,1)
16.37	5.4134	1.8	(1,-1,0,1)
18.74	4.7351	1.3	(0,0,0,2)
23.07	3.8560	7.1	(1,0,-1,-2)
23.12	3.8478	5.5	(1,0,-1,2)
23.12	3.8469	10.3	(1,-1,0,2)
23.23	3.8287	1.6	(1,1,-2,0)
23.32	3.8140	2.1	(2,-1,-1,0)
23.32	3.8140	2.1	(1,-2,1,0)
25.06	3.5528	18.3	(1,1,-2,-1)
25.11	3.5464	26.6	(1,1,-2,1)
25.16	3.5394	56.0	(2,-1,-1,-1)
25.18	3.5363	38.5	(2,-1,-1,1)
26.92	3.3115	2.8	(2,0,-2,0)
27.03	3.2988	12.0	(2,-2,0,0)
28.54	3.1281	8.7	(2,0,-2,-1)
28.58	3.1237	12.7	(2,0,-2,1)
29.98	2.9810	29.1	(1,1,-2,-2)
30.05	2.9734	33.9	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.69013

eV/atom

Energy/atom

-22.87092

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8709

eV/atom

Volume/atom

17.09

Å³

c/a Ratio

1.2415

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.1222

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

0.4412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2744

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.883

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295257

Reference Citation

The crystal structure and related material properties of Np4Al18OsPd5 were obtained from the Materials Project database (MP-ID: mp-3295257, 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_Np4Al18OsPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62805414
_cell_length_b   7.62805392
_cell_length_c   9.47017903
_cell_angle_alpha   90.07516980
_cell_angle_beta   90.07516201
_cell_angle_gamma   119.74522140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np4Al18OsPd5
_chemical_formula_sum   'Np4 Al18 Os1 Pd5'
_cell_volume   478.43629162
_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
  Np  Np0  1  0.99394878  0.66740941  0.24633287  1.0
  Np  Np1  1  0.00436243  0.33063567  0.75358453  1.0
  Np  Np2  1  0.66936433  0.99563757  0.24641547  1.0
  Np  Np3  1  0.33259059  0.00605122  0.75366713  1.0
  Al  Al4  1  0.12959832  0.13129051  0.25119023  1.0
  Al  Al5  1  0.86870949  0.87040168  0.74880977  1.0
  Al  Al6  1  0.00145104  0.33445302  0.07401404  1.0
  Al  Al7  1  0.99478644  0.66154280  0.92435410  1.0
  Al  Al8  1  0.00025450  0.66732938  0.57427355  1.0
  Al  Al9  1  0.33267062  0.99974550  0.42572645  1.0
  Al  Al10  1  0.00091476  0.33528251  0.42769180  1.0
  Al  Al11  1  0.66471749  0.99908524  0.57230820  1.0
  Al  Al12  1  0.66554698  0.99854896  0.92598596  1.0
  Al  Al13  1  0.33845720  0.00521356  0.07564590  1.0
  Al  Al14  1  0.33298124  0.33407133  0.55653896  1.0
  Al  Al15  1  0.66592867  0.66701876  0.44346104  1.0
  Al  Al16  1  0.66611943  0.66121905  0.05060204  1.0
  Al  Al17  1  0.33878095  0.33388057  0.94939796  1.0
  Al  Al18  1  0.33841623  0.54600699  0.25062060  1.0
  Al  Al19  1  0.65937513  0.45508367  0.75289027  1.0
  Al  Al20  1  0.54491633  0.34062487  0.24710973  1.0
  Al  Al21  1  0.45399301  0.66158377  0.74937940  1.0
  Os  Os22  1  0.67318232  0.32681768  1.00000000  1.0
  Pd  Pd23  1  0.32914320  0.67085680  0.00000000  1.0
  Pd  Pd24  1  0.32892233  0.67107767  0.50000000  1.0
  Pd  Pd25  1  0.67025937  0.32974063  0.50000000  1.0
  Pd  Pd26  1  0.00120394  0.99879606  0.00000000  1.0
  Pd  Pd27  1  0.99940186  0.00059814  0.50000000  1.0

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