Dy9Er(Sn3P)2

高熵材料 HEA

MP-ID: mp-3295876 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Dy9Er(Sn3P)2

MP-ID

mp-3295876

Elements

Sites

Density

8.4033

g/cm³

Volume

475.03

Å³

Cell a

8.9994

Cell b

8.9994

Cell c

6.7728

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
19.73	4.4997	1.4	(2,-1,-1,0)
22.82	3.8969	1.9	(2,0,-2,0)
26.32	3.3864	14.5	(0,0,0,2)
28.74	3.1059	16.2	(1,0,-1,2)
30.34	2.9457	28.5	(3,-1,-2,0)
33.11	2.7058	28.2	(1,1,-2,2)
33.11	2.7058	56.3	(2,-1,-1,2)
33.16	2.7013	100.0	(3,-1,-2,1)
34.52	2.5979	36.6	(3,0,-3,0)
35.11	2.5561	5.3	(2,0,-2,2)
40.08	2.2499	1.8	(4,-2,-2,0)
41.79	2.1616	1.4	(4,-1,-3,0)
41.79	2.1616	1.4	(4,-3,-1,0)
42.33	2.1351	2.1	(2,2,-4,1)
42.33	2.1351	4.1	(4,-2,-2,1)
43.97	2.0593	8.6	(4,-1,-3,1)
46.61	1.9484	2.7	(4,0,-4,0)
48.58	1.8740	19.6	(4,-2,-2,2)
50.06	1.8220	1.3	(4,-1,-3,2)
50.96	1.7919	30.2	(3,-1,-2,3)
52.97	1.7288	2.8	(3,2,-5,1)
52.97	1.7288	5.6	(5,-2,-3,1)
53.91	1.7007	8.4	(5,-1,-4,0)
53.91	1.7007	4.2	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-1.10231

eV/atom

Energy/atom

-28.22692

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2269

eV/atom

Volume/atom

26.39

Å³

c/a Ratio

0.7526

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

2.3998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4008

smaller = more stable mixing

VEC

7.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295876

Reference Citation

The crystal structure and related material properties of Dy9Er(Sn3P)2 were obtained from the Materials Project database (MP-ID: mp-3295876, 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

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Raw CIF Data

# generated using pymatgen
data_Dy9Er(Sn3P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99938626
_cell_length_b   8.99938606
_cell_length_c   6.77281173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Er(Sn3P)2
_chemical_formula_sum   'Dy9 Er1 Sn6 P2'
_cell_volume   475.03481320
_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  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy1  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy2  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy3  1  0.76128342  0.76116942  0.74972123  1.0
  Dy  Dy4  1  0.23883058  0.00011400  0.74972123  1.0
  Dy  Dy5  1  0.99988600  0.23871658  0.74972123  1.0
  Dy  Dy6  1  0.23883058  0.23871658  0.25027877  1.0
  Dy  Dy7  1  0.76128342  0.00011400  0.25027877  1.0
  Dy  Dy8  1  0.99988600  0.76116942  0.25027877  1.0
  Er  Er9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.40157640  0.40094666  0.74866278  1.0
  Sn  Sn11  1  0.59905334  0.00063074  0.74866278  1.0
  Sn  Sn12  1  0.99936926  0.59842360  0.74866278  1.0
  Sn  Sn13  1  0.59905334  0.59842360  0.25133722  1.0
  Sn  Sn14  1  0.40157640  0.00063074  0.25133722  1.0
  Sn  Sn15  1  0.99936926  0.40094666  0.25133722  1.0
  P  P16  1  0.00000000  0.00000000  0.00000000  1.0
  P  P17  1  0.00000000  0.00000000  0.50000000  1.0

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