YNp(AlC)6

高熵材料 HEA

MP-ID: mp-3295130 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

YNp(AlC)6

MP-ID

mp-3295130

Elements

Sites

Density

5.3258

g/cm³

Volume

174.56

Å³

Cell a

3.4114

Cell b

3.4114

Cell c

17.3202

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
5.10	17.3202	100.0	(0,0,0,1)
10.21	8.6601	84.3	(0,0,0,2)
15.35	5.7734	12.5	(0,0,0,3)
20.51	4.3300	20.7	(0,0,0,4)
25.72	3.4640	3.1	(0,0,0,5)
30.25	2.9543	5.1	(0,1,-1,0)
30.25	2.9543	10.3	(1,0,-1,0)
30.70	2.9123	4.8	(0,1,-1,1)
30.70	2.9123	9.6	(1,0,-1,1)
30.98	2.8867	6.9	(0,0,0,6)
32.01	2.7961	27.1	(0,1,-1,2)
32.01	2.7961	54.1	(1,0,-1,2)
34.09	2.6300	3.7	(0,1,-1,3)
34.09	2.6300	7.3	(1,0,-1,3)
36.31	2.4743	2.0	(0,0,0,7)
36.83	2.4404	18.0	(0,1,-1,4)
36.83	2.4404	36.1	(1,0,-1,4)
40.11	2.2479	4.0	(0,1,-1,5)
40.11	2.2479	7.9	(1,0,-1,5)
41.72	2.1650	12.1	(0,0,0,8)
43.85	2.0647	33.8	(1,0,-1,6)
47.96	1.8969	3.7	(1,0,-1,7)
52.39	1.7463	3.1	(0,1,-1,8)
52.39	1.7463	6.3	(1,0,-1,8)

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Energy Properties

Formation Energy/atom

-0.39495

eV/atom

Energy/atom

-14.92451

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-14.9245

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

5.0772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7369

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.5002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5162

smaller = more stable mixing

VEC

3.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295130

Reference Citation

The crystal structure and related material properties of YNp(AlC)6 were obtained from the Materials Project database (MP-ID: mp-3295130, 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_YNp(AlC)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41137538
_cell_length_b   3.41137597
_cell_length_c   17.32015013
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNp(AlC)6
_chemical_formula_sum   'Y1 Np1 Al6 C6'
_cell_volume   174.55866268
_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
  Y  Y0  1  0.00000000  0.00000000  0.50232014  1.0
  Np  Np1  1  0.00000000  0.00000000  0.00226809  1.0
  Al  Al2  1  0.66666700  0.33333300  0.63470945  1.0
  Al  Al3  1  0.33333300  0.66666700  0.13930677  1.0
  Al  Al4  1  0.66666700  0.33333300  0.86529993  1.0
  Al  Al5  1  0.33333300  0.66666700  0.36983308  1.0
  Al  Al6  1  0.66666700  0.33333300  0.26089138  1.0
  Al  Al7  1  0.33333300  0.66666700  0.74390264  1.0
  C  C8  1  0.66666700  0.33333300  0.40618006  1.0
  C  C9  1  0.33333300  0.66666700  0.90881307  1.0
  C  C10  1  0.66666700  0.33333300  0.09571893  1.0
  C  C11  1  0.33333300  0.66666700  0.59836259  1.0
  C  C12  1  0.66666700  0.33333300  0.75077565  1.0
  C  C13  1  0.33333300  0.66666700  0.25382024  1.0

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