Dy(MnSn)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105051 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Dy(MnSn)6

MP-ID

mp-1105051

Elements

Sites

Density

7.7957

g/cm³

Volume

256.54

Å³

Cell a

5.6842

Cell b

5.6842

Cell c

9.1680

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
9.65	9.1680	4.9	(0,0,0,1)
18.02	4.9228	1.2	(0,1,-1,0)
18.02	4.9228	1.2	(1,0,-1,0)
18.02	4.9226	1.2	(1,-1,0,0)
19.36	4.5840	17.5	(0,0,0,2)
20.48	4.3371	1.1	(0,1,-1,1)
20.48	4.3371	1.1	(1,0,-1,1)
20.48	4.3370	1.1	(1,-1,0,1)
26.57	3.3548	3.6	(0,1,-1,2)
26.57	3.3548	3.6	(1,0,-1,2)
26.57	3.3547	3.6	(1,-1,0,2)
29.22	3.0560	29.3	(0,0,0,3)
31.48	2.8422	100.0	(1,1,-2,0)
31.48	2.8421	100.0	(1,-2,1,0)
31.48	2.8421	100.0	(2,-1,-1,0)
34.55	2.5964	87.5	(1,0,-1,3)
34.55	2.5964	43.8	(1,-1,0,3)
36.50	2.4614	27.6	(0,2,-2,0)
36.50	2.4614	27.6	(2,0,-2,0)
36.51	2.4613	27.6	(2,-2,0,0)
37.22	2.4156	87.9	(1,1,-2,2)
37.22	2.4155	87.8	(1,-2,1,2)
37.22	2.4155	87.8	(2,-1,-1,2)
39.31	2.2920	65.7	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.13828

eV/atom

Energy/atom

-6.57274

eV/atom

Energy above Hull

0.0016

eV/atom

Uncorrected Energy

-20.9174

eV/atom

Volume/atom

19.73

Å³

c/a Ratio

1.6129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.1373

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.082390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.5671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2431

smaller = more stable mixing

VEC

5.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnhaw aaadrjja aaaeknea aaaeuerd aaafxfpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105051

Reference Citation

The crystal structure and related material properties of Dy(MnSn)6 were obtained from the Materials Project database (MP-ID: mp-1105051, 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_Dy(MnSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68423816
_cell_length_b   5.68424143
_cell_length_c   9.16796239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99776043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(MnSn)6
_chemical_formula_sum   'Dy1 Mn6 Sn6'
_cell_volume   256.54174024
_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
  Dy  Dy0  1  0.00000000  0.00000000  -0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.75331855  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.75331768  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.75331547  1.0
  Mn  Mn4  1  0.50000000  0.50000000  0.24668145  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.24668232  1.0
  Mn  Mn6  1  0.00000000  0.50000000  0.24668453  1.0
  Sn  Sn7  1  0.66666367  0.33333766  -0.00000000  1.0
  Sn  Sn8  1  0.33333633  0.66666234  -0.00000000  1.0
  Sn  Sn9  1  0.66666257  0.33333465  0.50000000  1.0
  Sn  Sn10  1  0.33333743  0.66666535  0.50000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.66457970  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.33542030  1.0

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