Ho3ZnGaSi4

高熵材料 HEA

MP-ID: mp-3295981 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ho3ZnGaSi4

MP-ID

mp-3295981

Elements

Sites

Density

7.2229

g/cm³

Volume

341.29

Å³

Cell a

4.0621

Cell b

4.0531

Cell c

20.9281

α Angle

84.45

β Angle

95.60

γ Angle

90.08

Space Group

Imm2

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
4.26	20.7299	7.3	(0,0,1)
8.53	10.3650	1.8	(0,0,2)
12.81	6.9100	5.5	(0,0,3)
22.82	3.8977	36.1	(1,0,-2)
22.82	3.8967	36.6	(1,0,1)
22.86	3.8895	13.9	(0,1,-1)
22.87	3.8890	13.9	(0,1,2)
25.79	3.4550	64.5	(0,0,6)
29.31	3.0474	24.6	(1,0,-5)
29.32	3.0461	24.2	(1,0,4)
29.35	3.0433	73.2	(0,1,-4)
29.36	3.0425	73.3	(0,1,5)
33.81	2.6514	99.9	(1,-1,-4)
33.81	2.6512	100.0	(1,-1,2)
33.84	2.6487	99.9	(1,1,-3)
33.85	2.6478	99.3	(1,1,3)
39.11	2.3033	1.9	(0,0,9)
39.42	2.2856	58.1	(1,0,-8)
39.44	2.2847	58.5	(1,0,7)
39.46	2.2838	30.0	(0,1,-7)
39.47	2.2833	30.2	(0,1,8)
44.61	2.0310	67.4	(2,0,-1)
44.72	2.0265	67.0	(0,2,1)
50.68	1.8014	1.9	(2,-1,-3)

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Energy Properties

Formation Energy/atom

-0.69641

eV/atom

Energy/atom

-17.81780

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8178

eV/atom

Volume/atom

18.96

Å³

c/a Ratio

5.1521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

2.3977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2988

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.060

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295981

Reference Citation

The crystal structure and related material properties of Ho3ZnGaSi4 were obtained from the Materials Project database (MP-ID: mp-3295981, 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_Ho3ZnGaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06205167
_cell_length_b   4.05305029
_cell_length_c   20.92812663
_cell_angle_alpha   84.45070125
_cell_angle_beta   95.60164989
_cell_angle_gamma   90.07752894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3ZnGaSi4
_chemical_formula_sum   'Ho6 Zn2 Ga2 Si8'
_cell_volume   341.29054102
_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
  Ho  Ho0  1  0.37405934  0.87565977  0.24886994  1.0
  Ho  Ho1  1  0.03942734  0.21027132  0.57960553  1.0
  Ho  Ho2  1  0.70483398  0.54496646  0.91060331  1.0
  Ho  Ho3  1  0.29452172  0.45571310  0.08784374  1.0
  Ho  Ho4  1  0.96034893  0.79005605  0.41974491  1.0
  Ho  Ho5  1  0.62597333  0.12437785  0.75115448  1.0
  Zn  Zn6  1  0.90397700  0.34657509  0.30816963  1.0
  Zn  Zn7  1  0.56961487  0.68043184  0.63940895  1.0
  Ga  Ga8  1  0.23539249  0.01561957  0.97081691  1.0
  Ga  Ga9  1  0.76408506  0.98498310  0.02812385  1.0
  Si  Si10  1  0.43099076  0.31865446  0.36215308  1.0
  Si  Si11  1  0.09650578  0.65324930  0.69316655  1.0
  Si  Si12  1  0.84787302  0.40133747  0.19674726  1.0
  Si  Si13  1  0.51360972  0.73587714  0.52811202  1.0
  Si  Si14  1  0.17857543  0.07082117  0.85841361  1.0
  Si  Si15  1  0.82124124  0.92938500  0.14080748  1.0
  Si  Si16  1  0.48680539  0.26368532  0.47267795  1.0
  Si  Si17  1  0.15216859  0.59833498  0.80358081  1.0

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