Ac3Yb3(SmSn2)4

High-Entropy Materials HEA

MP-ID: mp-3292431 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Ac3Yb3(SmSn2)4

MP-ID

mp-3292431

Elements

Sites

Density

8.0403

g/cm³

Volume

1,136.41

Å³

Cell a

8.1574

Cell b

8.5701

Cell c

16.2554

α Angle

90.23

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

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
10.89	8.1277	2.3	(0,0,2)
14.99	5.9087	1.1	(1,1,0)
19.35	4.5883	4.8	(0,1,-3)
19.42	4.5714	4.2	(0,1,3)
23.45	3.7935	1.6	(1,2,0)
23.51	3.7841	2.0	(0,2,2)
24.07	3.6972	4.6	(1,2,-1)
24.11	3.6913	6.0	(1,2,1)
24.17	3.6829	1.7	(2,1,0)
24.42	3.6454	4.4	(2,0,2)
24.78	3.5932	10.4	(2,1,-1)
24.80	3.5905	6.6	(2,1,1)
26.59	3.3527	4.2	(1,1,-4)
26.66	3.3440	7.3	(1,1,4)
27.37	3.2587	12.6	(2,0,3)
28.68	3.1129	75.7	(1,2,-3)
28.78	3.1023	77.8	(1,2,3)
29.30	3.0484	89.5	(2,1,-3)
29.34	3.0438	3.3	(0,1,-5)
29.35	3.0434	86.3	(2,1,3)
29.42	3.0356	4.4	(0,1,5)
30.25	2.9547	43.3	(0,2,-4)
30.25	2.9543	24.0	(2,2,0)
30.38	2.9427	39.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.84255

eV/atom

Energy/atom

-35.97598

eV/atom

Energy above Hull

0.0092

eV/atom

Uncorrected Energy

-35.9760

eV/atom

Volume/atom

31.57

Å³

c/a Ratio

1.9927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1401

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2919

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7409

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4142

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9319

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfilz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292431

Reference Citation

The crystal structure and related material properties of Ac3Yb3(SmSn2)4 were obtained from the Materials Project database (MP-ID: mp-3292431, 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_Ac3Yb3(SmSn2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15742377
_cell_length_b   8.57013214
_cell_length_c   16.25543011
_cell_angle_alpha   90.23367430
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Yb3(SmSn2)4
_chemical_formula_sum   'Ac6 Yb6 Sm8 Sn16'
_cell_volume   1136.41091386
_cell_formula_units_Z   2
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
  Ac  Ac0  1  0.50741022  0.67994282  0.59459164  1.0
  Ac  Ac1  1  0.00741022  0.82005718  0.90540836  1.0
  Ac  Ac2  1  0.49267058  0.32119439  0.09446774  1.0
  Ac  Ac3  1  0.99267058  0.17880561  0.40553226  1.0
  Ac  Ac4  1  0.49056333  0.32293052  0.40569292  1.0
  Ac  Ac5  1  0.99056333  0.17706948  0.09430708  1.0
  Yb  Yb6  1  0.51058497  0.68772605  0.90064744  1.0
  Yb  Yb7  1  0.01058497  0.81227395  0.59935256  1.0
  Yb  Yb8  1  0.83663904  0.50756841  0.75034813  1.0
  Yb  Yb9  1  0.33663904  0.99243159  0.74965187  1.0
  Yb  Yb10  1  0.16398034  0.49730366  0.25046787  1.0
  Yb  Yb11  1  0.66398034  0.00269634  0.24953213  1.0
  Sm  Sm12  1  0.67062422  0.17029547  0.62438310  1.0
  Sm  Sm13  1  0.17062422  0.32970453  0.87561690  1.0
  Sm  Sm14  1  0.33040604  0.82610170  0.12217974  1.0
  Sm  Sm15  1  0.83040604  0.67389830  0.37782026  1.0
  Sm  Sm16  1  0.32951768  0.82827073  0.37630735  1.0
  Sm  Sm17  1  0.82951768  0.67172927  0.12369265  1.0
  Sm  Sm18  1  0.67170470  0.16926097  0.87432218  1.0
  Sm  Sm19  1  0.17170470  0.33073903  0.62567782  1.0
  Sn  Sn20  1  0.66410081  0.96382787  0.46089671  1.0
  Sn  Sn21  1  0.16410081  0.53617213  0.03910329  1.0
  Sn  Sn22  1  0.33461625  0.03688722  0.95900853  1.0
  Sn  Sn23  1  0.83461625  0.46311278  0.54099147  1.0
  Sn  Sn24  1  0.32581721  0.03415125  0.54210754  1.0
  Sn  Sn25  1  0.82581721  0.46584875  0.95789246  1.0
  Sn  Sn26  1  0.66410598  0.95763639  0.03737649  1.0
  Sn  Sn27  1  0.16410598  0.54236361  0.46262351  1.0
  Sn  Sn28  1  0.47168341  0.38406696  0.75227948  1.0
  Sn  Sn29  1  0.97168341  0.11593304  0.74772052  1.0
  Sn  Sn30  1  0.53056109  0.62262766  0.24941114  1.0
  Sn  Sn31  1  0.03056109  0.87737234  0.25058886  1.0
  Sn  Sn32  1  0.71440076  0.87099442  0.74957499  1.0
  Sn  Sn33  1  0.21440076  0.62900558  0.75042501  1.0
  Sn  Sn34  1  0.29061537  0.12847804  0.24937957  1.0
  Sn  Sn35  1  0.79061537  0.37152196  0.25062043  1.0

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