Sc9Tc4P

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293001 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sc9Tc4P

MP-ID

mp-3293001

Elements

Sites

Density

5.0175

g/cm³

Volume

547.77

Å³

Cell a

8.5868

Cell b

8.5868

Cell c

8.5783

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
11.90	7.4364	100.0	(1,0,-1,0)
20.69	4.2934	3.2	(2,-1,-1,0)
20.71	4.2892	4.7	(0,0,0,2)
26.12	3.4115	10.0	(2,0,-2,1)
31.84	2.8107	3.3	(3,-1,-2,0)
31.85	2.8095	1.1	(2,0,-2,2)
33.58	2.6689	2.3	(0,1,-1,3)
33.58	2.6689	4.6	(1,0,-1,3)
36.24	2.4788	6.1	(3,0,-3,0)
37.78	2.3814	16.5	(0,3,-3,1)
37.78	2.3814	33.0	(3,0,-3,1)
38.29	2.3509	77.7	(3,-1,-2,2)
39.77	2.2667	25.3	(2,0,-2,3)
42.09	2.1467	9.9	(4,-2,-2,0)
42.10	2.1462	7.4	(3,0,-3,2)
42.14	2.1446	15.5	(0,0,0,4)
43.94	2.0606	8.8	(1,0,-1,4)
45.22	2.0053	11.9	(4,-1,-3,1)
47.35	1.9197	3.2	(2,2,-4,2)
47.35	1.9197	1.6	(4,-2,-2,2)
47.38	1.9186	1.7	(2,-1,-1,4)
48.61	1.8730	6.9	(3,0,-3,3)
49.01	1.8588	1.5	(1,3,-4,2)
49.01	1.8588	3.0	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.42597

eV/atom

Energy/atom

-15.81505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8151

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

0.9990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4966

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.643

Element Family

3d-TM

Solute Fraction

0.357

Interstitial Fraction

0.071

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.9136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.929%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2948

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.232

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293001

Reference Citation

The crystal structure and related material properties of Sc9Tc4P were obtained from the Materials Project database (MP-ID: mp-3293001, 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_Sc9Tc4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58682510
_cell_length_b   8.58682558
_cell_length_c   8.57830269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc9Tc4P
_chemical_formula_sum   'Sc18 Tc8 P2'
_cell_volume   547.76876602
_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
  Sc  Sc0  1  0.19780984  0.80219016  0.45305117  1.0
  Sc  Sc1  1  0.19780984  0.39562168  0.45305117  1.0
  Sc  Sc2  1  0.60437832  0.80219016  0.45305117  1.0
  Sc  Sc3  1  0.80219016  0.19780984  0.54694883  1.0
  Sc  Sc4  1  0.80219016  0.60437832  0.54694883  1.0
  Sc  Sc5  1  0.39562168  0.19780984  0.54694883  1.0
  Sc  Sc6  1  0.80219016  0.19780984  0.95305117  1.0
  Sc  Sc7  1  0.80219016  0.60437832  0.95305117  1.0
  Sc  Sc8  1  0.39562168  0.19780984  0.95305117  1.0
  Sc  Sc9  1  0.19780984  0.80219016  0.04694883  1.0
  Sc  Sc10  1  0.19780984  0.39562168  0.04694883  1.0
  Sc  Sc11  1  0.60437832  0.80219016  0.04694883  1.0
  Sc  Sc12  1  0.53862252  0.46137748  0.25000000  1.0
  Sc  Sc13  1  0.53862252  0.07724404  0.25000000  1.0
  Sc  Sc14  1  0.92275596  0.46137748  0.25000000  1.0
  Sc  Sc15  1  0.46137748  0.53862252  0.75000000  1.0
  Sc  Sc16  1  0.46137748  0.92275596  0.75000000  1.0
  Sc  Sc17  1  0.07724404  0.53862252  0.75000000  1.0
  Tc  Tc18  1  0.89437836  0.10562164  0.25000000  1.0
  Tc  Tc19  1  0.89437836  0.78875672  0.25000000  1.0
  Tc  Tc20  1  0.21124328  0.10562164  0.25000000  1.0
  Tc  Tc21  1  0.10562164  0.89437836  0.75000000  1.0
  Tc  Tc22  1  0.10562164  0.21124328  0.75000000  1.0
  Tc  Tc23  1  0.78875672  0.89437836  0.75000000  1.0
  Tc  Tc24  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc25  1  0.00000000  0.00000000  0.00000000  1.0
  P  P26  1  0.33333300  0.66666700  0.25000000  1.0
  P  P27  1  0.66666700  0.33333300  0.75000000  1.0

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