DyThTc3Os

高熵材料 HEA

MP-ID: mp-3293998 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

DyThTc3Os

MP-ID

mp-3293998

Elements

Sites

Density

13.0157

g/cm³

Volume

224.23

Å³

Cell a

5.2385

Cell b

5.2385

Cell c

9.4352

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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
9.37	9.4352	2.5	(0,0,0,1)
18.81	4.7176	7.4	(0,0,0,2)
19.57	4.5366	1.5	(1,0,-1,0)
21.74	4.0886	3.0	(1,0,-1,1)
27.27	3.2700	2.1	(1,0,-1,2)
34.23	2.6192	51.7	(2,-1,-1,0)
34.71	2.5847	71.6	(1,0,-1,3)
35.57	2.5238	1.6	(2,-1,-1,1)
38.15	2.3588	13.6	(0,0,0,4)
39.35	2.2900	100.0	(2,-1,-1,2)
39.74	2.2683	3.8	(2,0,-2,0)
40.92	2.2055	43.6	(2,0,-2,1)
43.23	2.0928	13.7	(1,0,-1,4)
44.31	2.0443	9.4	(2,0,-2,2)
52.19	1.7528	1.1	(2,-1,-1,4)
52.52	1.7423	6.8	(1,0,-1,5)
56.27	1.6350	1.4	(2,0,-2,4)
58.71	1.5725	2.4	(0,0,0,6)
61.30	1.5122	10.0	(3,0,-3,0)
61.60	1.5055	26.2	(3,-1,-2,3)
62.51	1.4858	6.9	(1,0,-1,6)
64.20	1.4507	24.1	(2,0,-2,5)
64.74	1.4400	23.4	(3,0,-3,2)
67.54	1.3870	8.4	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.24597

eV/atom

Energy/atom

-39.63535

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.6354

eV/atom

Volume/atom

18.69

Å³

c/a Ratio

1.8011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.466%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3541

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293998

Reference Citation

The crystal structure and related material properties of DyThTc3Os were obtained from the Materials Project database (MP-ID: mp-3293998, 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_DyThTc3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23844837
_cell_length_b   5.23844840
_cell_length_c   9.43518395
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyThTc3Os
_chemical_formula_sum   'Dy2 Th2 Tc6 Os2'
_cell_volume   224.22619255
_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
  Dy  Dy0  1  0.66666700  0.33333300  0.93886428  1.0
  Dy  Dy1  1  0.33333300  0.66666700  0.06113572  1.0
  Th  Th2  1  0.33333300  0.66666700  0.43613868  1.0
  Th  Th3  1  0.66666700  0.33333300  0.56386132  1.0
  Tc  Tc4  1  0.83061335  0.16938665  0.24331961  1.0
  Tc  Tc5  1  0.83061335  0.66122470  0.24331961  1.0
  Tc  Tc6  1  0.33877530  0.16938665  0.24331961  1.0
  Tc  Tc7  1  0.16938665  0.83061335  0.75668039  1.0
  Tc  Tc8  1  0.16938665  0.33877530  0.75668039  1.0
  Tc  Tc9  1  0.66122470  0.83061335  0.75668039  1.0
  Os  Os10  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os11  1  0.00000000  0.00000000  0.00000000  1.0

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