Dy(Tc2P)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295737 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Dy(Tc2P)2

MP-ID

mp-3295737

Elements

Sites

Density

9.6178

g/cm³

Volume

212.86

Å³

Cell a

7.3567

Cell b

7.3567

Cell c

3.9331

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
17.05	5.2020	1.1	(1,1,0)
24.20	3.6783	10.0	(2,0,0)
25.68	3.4685	7.3	(1,0,1)
28.45	3.1373	12.1	(1,1,1)
34.48	2.6010	4.2	(2,2,0)
35.58	2.5235	100.0	(2,1,1)
38.71	2.3264	44.9	(3,1,0)
41.63	2.1695	37.0	(2,2,1)
44.40	2.0404	5.8	(3,2,0)
45.29	2.0023	27.4	(3,1,1)
46.16	1.9666	25.0	(0,0,2)
51.20	1.7843	14.2	(4,1,0)
52.79	1.7343	2.7	(2,0,2)
52.79	1.7340	3.2	(3,3,0)
55.89	1.6450	1.9	(4,2,0)
56.65	1.6249	12.3	(4,1,1)
58.87	1.5687	1.8	(2,2,2)
61.77	1.5019	22.5	(3,1,2)
63.20	1.4713	1.9	(4,3,0)
64.60	1.4428	4.1	(5,1,0)
65.98	1.4159	3.4	(3,2,2)
68.03	1.3781	22.3	(4,3,1)
68.71	1.3661	5.4	(5,2,0)
71.38	1.3214	10.2	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.79665

eV/atom

Energy/atom

-22.77445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7745

eV/atom

Volume/atom

15.20

Å³

c/a Ratio

0.5346

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2998

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295737

Reference Citation

The crystal structure and related material properties of Dy(Tc2P)2 were obtained from the Materials Project database (MP-ID: mp-3295737, 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_Dy(Tc2P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35667592
_cell_length_b   7.35667592
_cell_length_c   3.93311673
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(Tc2P)2
_chemical_formula_sum   'Dy2 Tc8 P4'
_cell_volume   212.86295453
_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  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc2  1  0.58281330  0.83914992  0.00000000  1.0
  Tc  Tc3  1  0.83914992  0.58281330  0.00000000  1.0
  Tc  Tc4  1  0.16085008  0.41718670  0.00000000  1.0
  Tc  Tc5  1  0.41718670  0.16085008  0.00000000  1.0
  Tc  Tc6  1  0.66085008  0.08281330  0.50000000  1.0
  Tc  Tc7  1  0.91718670  0.33914992  0.50000000  1.0
  Tc  Tc8  1  0.08281330  0.66085008  0.50000000  1.0
  Tc  Tc9  1  0.33914992  0.91718670  0.50000000  1.0
  P  P10  1  0.71119508  0.28880492  0.00000000  1.0
  P  P11  1  0.28880492  0.71119508  0.00000000  1.0
  P  P12  1  0.78880492  0.78880492  0.50000000  1.0
  P  P13  1  0.21119508  0.21119508  0.50000000  1.0

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