Yb14(SnAs4)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293489 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Yb14(SnAs4)3

MP-ID

mp-3293489

Elements

Sites

Density

8.5673

g/cm³

Volume

712.83

Å³

Cell a

8.9426

Cell b

8.9426

Cell c

8.9426

α Angle

87.31

β Angle

87.31

γ Angle

87.31

Space Group

Point Group

Crystal System

Trigonal

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
21.87	4.0645	1.1	(2,1,0)
22.68	3.9210	1.4	(2,0,-1)
23.49	3.7875	7.0	(2,1,1)
24.62	3.6161	4.6	(2,1,-1)
24.62	3.6161	19.9	(2,-1,1)
24.98	3.5639	7.6	(2,-1,-1)
24.98	3.5639	3.8	(1,-2,1)
27.63	3.2283	21.1	(2,2,0)
28.79	3.1009	3.9	(2,2,1)
28.93	3.0865	4.4	(2,0,-2)
28.93	3.0865	8.9	(2,-2,0)
30.04	2.9746	1.3	(2,2,-1)
31.27	2.8607	35.1	(3,1,0)
31.27	2.8607	34.6	(1,3,0)
32.14	2.7847	100.0	(3,0,-1)
32.31	2.7709	12.1	(3,1,1)
35.51	2.5279	18.2	(3,2,0)
35.51	2.5279	2.6	(0,3,2)
36.32	2.4738	43.5	(3,2,1)
37.59	2.3926	11.8	(3,2,-1)
37.59	2.3926	5.9	(1,-2,-3)
38.34	2.3476	27.8	(3,1,-2)
38.34	2.3476	13.9	(3,-2,1)
38.59	2.3331	22.2	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.94944

eV/atom

Energy/atom

-27.23013

eV/atom

Energy above Hull

0.5947

eV/atom

Uncorrected Energy

-27.2301

eV/atom

Volume/atom

24.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9505

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.483

Element Family

Lanthanide

Solute Fraction

0.517

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9514

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9098

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5215

smaller = more stable mixing

VEC

8.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8660

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293489

Reference Citation

The crystal structure and related material properties of Yb14(SnAs4)3 were obtained from the Materials Project database (MP-ID: mp-3293489, 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_Yb14(SnAs4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94255700
_cell_length_b   8.94255598
_cell_length_c   8.94255660
_cell_angle_alpha   87.30548001
_cell_angle_beta   87.30547808
_cell_angle_gamma   87.30547029
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb14(SnAs4)3
_chemical_formula_sum   'Yb14 Sn3 As12'
_cell_volume   712.83004900
_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
  Yb  Yb0  1  0.41586239  0.27125696  0.77178981  1.0
  Yb  Yb1  1  0.77178981  0.41586239  0.27125696  1.0
  Yb  Yb2  1  0.27125696  0.77178981  0.41586239  1.0
  Yb  Yb3  1  0.99216797  0.53249888  0.65462261  1.0
  Yb  Yb4  1  0.65462261  0.99216797  0.53249888  1.0
  Yb  Yb5  1  0.53249888  0.65462261  0.99216797  1.0
  Yb  Yb6  1  0.17881849  0.53118989  0.02328932  1.0
  Yb  Yb7  1  0.02328932  0.17881849  0.53118989  1.0
  Yb  Yb8  1  0.53118989  0.02328932  0.17881849  1.0
  Yb  Yb9  1  0.76111214  0.26331438  0.91328399  1.0
  Yb  Yb10  1  0.91328399  0.76111214  0.26331438  1.0
  Yb  Yb11  1  0.26331438  0.91328399  0.76111214  1.0
  Yb  Yb12  1  0.18874032  0.18874032  0.18874032  1.0
  Yb  Yb13  1  0.40160291  0.40160291  0.40160291  1.0
  Sn  Sn14  1  0.99907997  0.99907997  0.99907997  1.0
  Sn  Sn15  1  0.82691571  0.82691571  0.82691571  1.0
  Sn  Sn16  1  0.61413214  0.61413214  0.61413214  1.0
  As  As17  1  0.70701323  0.32287172  0.58853932  1.0
  As  As18  1  0.58853932  0.70701323  0.32287172  1.0
  As  As19  1  0.32287172  0.58853932  0.70701323  1.0
  As  As20  1  0.57352576  0.97485937  0.86001171  1.0
  As  As21  1  0.86001171  0.57352576  0.97485937  1.0
  As  As22  1  0.97485937  0.86001171  0.57352576  1.0
  As  As23  1  0.47164824  0.34382625  0.08615406  1.0
  As  As24  1  0.08615406  0.47164824  0.34382625  1.0
  As  As25  1  0.34382625  0.08615406  0.47164824  1.0
  As  As26  1  0.10089425  0.23542454  0.85028167  1.0
  As  As27  1  0.85028167  0.10089425  0.23542454  1.0
  As  As28  1  0.23542454  0.85028167  0.10089425  1.0

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