CaScZn4Ru

高熵材料 HEA

MP-ID: mp-3293854 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CaScZn4Ru

MP-ID

mp-3293854

Elements

Sites

Density

6.1904

g/cm³

Volume

240.21

Å³

Cell a

6.8984

Cell b

6.8984

Cell c

5.0477

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
17.57	5.0477	25.0	(0,0,1)
18.19	4.8779	24.7	(1,1,0)
21.82	4.0736	19.2	(1,0,1)
25.39	3.5077	13.5	(1,1,1)
25.83	3.4492	1.1	(2,0,0)
31.41	2.8478	1.1	(2,0,1)
34.06	2.6323	54.7	(2,1,1)
35.57	2.5239	12.3	(0,0,2)
36.85	2.4389	100.0	(2,2,0)
37.96	2.3702	2.1	(1,0,2)
40.23	2.2416	61.6	(1,1,2)
41.10	2.1960	7.7	(2,2,1)
41.39	2.1815	43.4	(3,1,0)
43.24	2.0926	85.3	(3,0,1)
44.48	2.0368	90.8	(2,0,2)
45.29	2.0025	10.5	(3,1,1)
51.05	1.7891	26.4	(3,2,1)
52.15	1.7538	1.3	(2,2,2)
53.10	1.7246	14.0	(4,0,0)
53.94	1.6998	2.6	(3,0,2)
55.69	1.6504	9.9	(3,1,2)
56.28	1.6347	1.1	(1,0,3)
56.38	1.6320	1.8	(4,0,1)
56.61	1.6260	2.9	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.37133

eV/atom

Energy/atom

-11.72901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7290

eV/atom

Volume/atom

17.16

Å³

c/a Ratio

0.7317

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.5131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3354

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293854

Reference Citation

The crystal structure and related material properties of CaScZn4Ru were obtained from the Materials Project database (MP-ID: mp-3293854, 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_CaScZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89834928
_cell_length_b   6.89834928
_cell_length_c   5.04770669
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScZn4Ru
_chemical_formula_sum   'Ca2 Sc2 Zn8 Ru2'
_cell_volume   240.20634311
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.76360255  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.23639745  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.19303723  0.69303723  0.27493587  1.0
  Zn  Zn5  1  0.80696277  0.69303723  0.27493587  1.0
  Zn  Zn6  1  0.80696277  0.30696277  0.27493587  1.0
  Zn  Zn7  1  0.30696277  0.19303723  0.72506413  1.0
  Zn  Zn8  1  0.19303723  0.30696277  0.27493587  1.0
  Zn  Zn9  1  0.69303723  0.19303723  0.72506413  1.0
  Zn  Zn10  1  0.69303723  0.80696277  0.72506413  1.0
  Zn  Zn11  1  0.30696277  0.80696277  0.72506413  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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