NaYb2(SnAs)6

高熵材料 HEA

MP-ID: mp-3295833 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NaYb2(SnAs)6

MP-ID

mp-3295833

Elements

Sites

Density

6.6073

g/cm³

Volume

384.74

Å³

Cell a

7.1026

Cell b

7.1026

Cell c

9.1103

α Angle

82.58

β Angle

82.58

γ Angle

119.95

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.40	6.1493	2.9	(1,-1,0)
14.77	5.9961	5.4	(1,0,0)
15.90	5.5744	4.4	(1,0,1)
17.59	5.0409	3.5	(1,-1,1)
19.70	4.5054	2.6	(1,0,-1)
22.20	4.0043	1.9	(1,0,2)
24.88	3.5788	1.4	(1,-1,2)
25.30	3.5201	1.6	(2,-1,0)
27.72	3.2186	1.1	(1,0,-2)
28.53	3.1288	9.0	(2,-1,-1)
28.55	3.1268	4.4	(1,1,2)
30.28	2.9514	50.1	(1,1,-1)
30.34	2.9456	100.0	(2,-1,2)
30.47	2.9339	8.5	(0,0,3)
42.65	2.1200	16.4	(2,-1,-3)
42.65	2.1200	16.4	(1,-2,3)
42.70	2.1175	16.4	(1,1,4)
44.15	2.0515	38.3	(3,0,1)
44.18	2.0498	19.1	(3,-3,0)
45.56	1.9911	1.1	(1,1,-3)
45.64	1.9878	1.1	(1,-2,-4)
45.64	1.9878	1.1	(2,-1,4)
51.83	1.7639	1.6	(2,-1,-4)
51.95	1.7603	6.6	(0,0,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.45071

eV/atom

Energy/atom

-21.34039

eV/atom

Energy above Hull

0.1408

eV/atom

Uncorrected Energy

-21.3404

eV/atom

Volume/atom

25.65

Å³

c/a Ratio

1.2827

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

2.0865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.209%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4238

smaller = more stable mixing

VEC

4.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295833

Reference Citation

The crystal structure and related material properties of NaYb2(SnAs)6 were obtained from the Materials Project database (MP-ID: mp-3295833, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaYb2(SnAs)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10258547
_cell_length_b   7.10258556
_cell_length_c   9.11032984
_cell_angle_alpha   82.57812966
_cell_angle_beta   82.57813380
_cell_angle_gamma   119.94530321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYb2(SnAs)6
_chemical_formula_sum   'Na1 Yb2 Sn6 As6'
_cell_volume   384.73603740
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.66677367  0.33322633  1.00000000  1.0
  Yb  Yb2  1  0.33322633  0.66677367  0.00000000  1.0
  Sn  Sn3  1  0.54431667  0.87849019  0.36548141  1.0
  Sn  Sn4  1  0.21247431  0.21247431  0.36634602  1.0
  Sn  Sn5  1  0.87849019  0.54431667  0.36548141  1.0
  Sn  Sn6  1  0.45568333  0.12150981  0.63451859  1.0
  Sn  Sn7  1  0.12150981  0.45568333  0.63451859  1.0
  Sn  Sn8  1  0.78752569  0.78752569  0.63365398  1.0
  As  As9  1  0.40490242  0.40490242  0.79231479  1.0
  As  As10  1  0.06936081  0.73388807  0.79235271  1.0
  As  As11  1  0.73388807  0.06936081  0.79235271  1.0
  As  As12  1  0.59509758  0.59509758  0.20768521  1.0
  As  As13  1  0.26611193  0.93063919  0.20764729  1.0
  As  As14  1  0.93063919  0.26611193  0.20764729  1.0

Get direct link