TbDy6YPt4

高熵材料 HEA

MP-ID: mp-3293985 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TbDy6YPt4

MP-ID

mp-3293985

Elements

Sites

Density

11.1641

g/cm³

Volume

297.95

Å³

Cell a

4.7864

Cell b

7.0961

Cell c

8.7724

α Angle

89.87

β Angle

90.00

γ Angle

90.00

Space Group

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
10.08	8.7723	2.6	(0,0,1)
12.47	7.0961	1.4	(0,1,0)
20.25	4.3862	14.4	(0,0,2)
21.15	4.2016	10.8	(1,0,1)
23.83	3.7346	3.2	(0,1,2)
23.87	3.7273	5.4	(0,1,-2)
24.61	3.6171	10.5	(1,1,1)
24.64	3.6137	3.8	(1,1,-1)
25.10	3.5481	7.3	(0,2,0)
27.09	3.2917	6.2	(0,2,1)
27.13	3.2867	4.3	(0,2,-1)
30.36	2.9444	50.9	(1,1,2)
30.39	2.9408	51.4	(1,1,-2)
31.38	2.8503	41.5	(1,2,0)
32.42	2.7615	15.9	(0,2,2)
32.49	2.7556	15.4	(0,2,-2)
33.03	2.7122	60.7	(1,2,1)
33.06	2.7094	59.9	(1,2,-1)
33.11	2.7057	10.5	(0,1,3)
33.16	2.7015	10.4	(0,1,-3)
35.99	2.4953	100.0	(1,0,3)
37.58	2.3932	87.9	(2,0,0)
37.60	2.3919	6.7	(1,2,2)
37.67	2.3881	3.1	(1,2,-2)

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Energy Properties

Formation Energy/atom

-1.04875

eV/atom

Energy/atom

-38.49723

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-38.4972

eV/atom

Volume/atom

24.83

Å³

c/a Ratio

1.8328

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0471

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

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

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.0701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5078

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.174

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293985

Reference Citation

The crystal structure and related material properties of TbDy6YPt4 were obtained from the Materials Project database (MP-ID: mp-3293985, 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_TbDy6YPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78635606
_cell_length_b   7.09612324
_cell_length_c   8.77235074
_cell_angle_alpha   89.87475853
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy6YPt4
_chemical_formula_sum   'Tb1 Dy6 Y1 Pt4'
_cell_volume   297.94843040
_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
  Tb  Tb0  1  0.75000000  0.00616663  0.66671464  1.0
  Dy  Dy1  1  0.25000000  0.85777069  0.91776155  1.0
  Dy  Dy2  1  0.25000000  0.35595434  0.58252565  1.0
  Dy  Dy3  1  0.75000000  0.14337832  0.08369574  1.0
  Dy  Dy4  1  0.75000000  0.64319499  0.41649058  1.0
  Dy  Dy5  1  0.25000000  0.99236044  0.33295570  1.0
  Dy  Dy6  1  0.25000000  0.49322513  0.16636795  1.0
  Y  Y7  1  0.75000000  0.50798256  0.83215409  1.0
  Pt  Pt8  1  0.25000000  0.25831625  0.91109686  1.0
  Pt  Pt9  1  0.25000000  0.75752648  0.58971508  1.0
  Pt  Pt10  1  0.75000000  0.74257200  0.09091464  1.0
  Pt  Pt11  1  0.75000000  0.24155116  0.40960752  1.0

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