Zr2(ScTc8)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293789 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Zr2(ScTc8)3

MP-ID

mp-3293789

Elements

Sites

Density

9.8681

g/cm³

Volume

449.18

Å³

Cell a

8.3620

Cell b

8.3506

Cell c

8.3620

α Angle

109.48

β Angle

109.52

γ Angle

109.48

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.98	6.8231	9.6	(1,0,0)
12.98	6.8231	3.2	(1,-1,0)
12.99	6.8156	8.5	(0,1,0)
22.56	3.9418	7.3	(2,-1,-1)
22.56	3.9407	4.4	(2,-1,0)
22.58	3.9381	1.5	(1,0,1)
22.58	3.9381	1.5	(1,-2,1)
22.59	3.9364	2.9	(1,1,0)
22.59	3.9364	2.9	(1,-2,0)
26.12	3.4115	4.8	(2,0,0)
26.12	3.4115	1.6	(2,-2,0)
26.15	3.4078	2.2	(0,2,0)
29.27	3.0512	1.2	(2,1,-1)
32.11	2.7873	1.9	(1,1,-3)
32.11	2.7873	1.9	(3,-1,-1)
32.16	2.7835	1.6	(1,1,1)
37.27	2.4125	9.0	(2,-2,2)
37.28	2.4121	17.7	(2,2,-2)
39.59	2.2765	18.6	(3,0,-3)
39.61	2.2752	94.1	(3,1,-2)
39.62	2.2748	50.0	(3,-2,1)
39.63	2.2744	55.1	(3,0,0)
39.63	2.2744	18.4	(3,-3,0)
39.63	2.2742	47.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.21800

eV/atom

Energy/atom

-24.45410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4541

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0465

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.828

Element Family

4d-TM

Solute Fraction

0.172

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5757

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.7866

J/mol·K

Ω Parameter

35.2813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2086

smaller = more stable mixing

VEC

4.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.318

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5241

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293789

Reference Citation

The crystal structure and related material properties of Zr2(ScTc8)3 were obtained from the Materials Project database (MP-ID: mp-3293789, 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_Zr2(ScTc8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36195318
_cell_length_b   8.35060947
_cell_length_c   8.36195363
_cell_angle_alpha   109.47549180
_cell_angle_beta   109.51766095
_cell_angle_gamma   109.47548289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2(ScTc8)3
_chemical_formula_sum   'Zr2 Sc3 Tc24'
_cell_volume   449.17617542
_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
  Zr  Zr0  1  0.37508932  0.37471093  0.37508932  1.0
  Zr  Zr1  1  0.00037839  0.62528907  0.00037839  1.0
  Sc  Sc2  1  0.62470565  0.00000000  0.00060447  1.0
  Sc  Sc3  1  0.00060447  1.00000000  0.62470565  1.0
  Sc  Sc4  1  0.99787345  1.00000000  0.99787345  1.0
  Tc  Tc5  1  0.99778674  0.39270190  0.67182507  1.0
  Tc  Tc6  1  0.27912417  0.60729810  0.60508485  1.0
  Tc  Tc7  1  0.72217753  0.32929185  0.32703641  1.0
  Tc  Tc8  1  0.32750309  0.72170773  0.32750309  1.0
  Tc  Tc9  1  0.67291948  0.00000000  0.39404911  1.0
  Tc  Tc10  1  0.99774556  0.67070815  0.39288768  1.0
  Tc  Tc11  1  0.60508485  0.60729810  0.27912417  1.0
  Tc  Tc12  1  0.80708476  0.80809074  0.18234860  1.0
  Tc  Tc13  1  0.37425686  0.19190926  0.99899301  1.0
  Tc  Tc14  1  0.19417619  0.37387745  0.99924514  1.0
  Tc  Tc15  1  0.62664077  0.81861008  0.62664077  1.0
  Tc  Tc16  1  0.37561797  1.00000000  0.19535324  1.0
  Tc  Tc17  1  0.99924514  0.37387745  0.19417619  1.0
  Tc  Tc18  1  0.82029774  0.62612255  0.62536869  1.0
  Tc  Tc19  1  0.18234860  0.80809074  0.80708476  1.0
  Tc  Tc20  1  0.80803069  0.18138992  0.80803069  1.0
  Tc  Tc21  1  0.19535324  1.00000000  0.37561797  1.0
  Tc  Tc22  1  0.99899301  0.19190926  0.37425686  1.0
  Tc  Tc23  1  0.62536869  0.62612255  0.82029774  1.0
  Tc  Tc24  1  0.39404911  0.00000000  0.67291948  1.0
  Tc  Tc25  1  0.60579436  0.27829227  0.60579436  1.0
  Tc  Tc26  1  0.67182507  0.39270190  0.99778674  1.0
  Tc  Tc27  1  0.39288768  0.67070815  0.99774556  1.0
  Tc  Tc28  1  0.32703641  0.32929185  0.72217753  1.0

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