Ho3Er(Zn4Ru)2

高熵材料 HEA

MP-ID: mp-3293904 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Ho3Er(Zn4Ru)2

MP-ID

mp-3293904

Elements

Sites

Density

9.3087

g/cm³

Volume

247.50

Å³

Cell a

6.8820

Cell b

6.8820

Cell c

5.2259

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

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
18.23	4.8663	6.6	(1,1,0)
21.35	4.1619	6.6	(1,0,1)
25.00	3.5613	4.3	(1,1,1)
25.89	3.4410	35.5	(2,0,0)
31.12	2.8739	13.8	(2,0,1)
33.80	2.6520	78.1	(2,1,1)
34.32	2.6129	3.5	(0,0,2)
36.79	2.4428	3.9	(1,0,2)
36.94	2.4331	89.8	(2,2,0)
39.13	2.3021	100.0	(1,1,2)
41.49	2.1763	16.6	(3,1,0)
43.06	2.1005	61.8	(3,0,1)
43.49	2.0810	28.0	(2,0,2)
52.53	1.7420	2.1	(0,0,3)
53.13	1.7239	1.6	(3,0,2)
53.24	1.7205	17.7	(4,0,0)
54.33	1.6887	1.1	(1,0,3)
54.91	1.6722	40.3	(3,1,2)
56.08	1.6401	1.1	(1,1,3)
56.29	1.6342	1.0	(4,0,1)
56.75	1.6221	1.4	(3,3,0)
58.01	1.5900	7.8	(4,1,1)
59.48	1.5542	1.9	(2,0,3)
59.69	1.5492	1.5	(3,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.44085

eV/atom

Energy/atom

-18.63395

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-18.6340

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

0.7594

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

10.2312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3023

smaller = more stable mixing

VEC

11.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293904

Reference Citation

The crystal structure and related material properties of Ho3Er(Zn4Ru)2 were obtained from the Materials Project database (MP-ID: mp-3293904, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho3Er(Zn4Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88195470
_cell_length_b   6.88195470
_cell_length_c   5.22588223
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Er(Zn4Ru)2
_chemical_formula_sum   'Ho3 Er1 Zn8 Ru2'
_cell_volume   247.50457852
_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
  Ho  Ho0  1  0.00000000  0.50000000  0.76577451  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho2  1  0.50000000  0.00000000  0.23422549  1.0
  Er  Er3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18791029  0.68730919  0.28954550  1.0
  Zn  Zn5  1  0.81208971  0.68730919  0.28954550  1.0
  Zn  Zn6  1  0.81208971  0.31269081  0.28954550  1.0
  Zn  Zn7  1  0.31269081  0.18791029  0.71045450  1.0
  Zn  Zn8  1  0.18791029  0.31269081  0.28954550  1.0
  Zn  Zn9  1  0.68730919  0.18791029  0.71045450  1.0
  Zn  Zn10  1  0.68730919  0.81208971  0.71045450  1.0
  Zn  Zn11  1  0.31269081  0.81208971  0.71045450  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link