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HoMg(ZnIr)2

高熵材料 HEA

MP-ID: mp-3251782 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
HoMg(ZnIr)2
MP-ID
mp-3251782
Elements
4
Sites
6
Density
11.6871
g/cm³
Volume
100.10
ų
Cell a
5.1671
Å
Cell b
5.1671
Å
Cell c
5.1671
Å
α Angle
121.30
°
β Angle
114.32
°
γ Angle
93.94
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.24 4.3875 8.3 (0,1,-1)
21.60 4.1141 42.8 (1,0,-1)
21.60 4.1141 42.8 (0,1,0)
23.68 3.7579 18.1 (1,-1,0)
25.26 3.5260 23.9 (1,1,-1)
34.89 2.5713 17.9 (2,0,-1)
34.89 2.5713 6.0 (1,1,0)
35.44 2.5327 29.2 (1,-1,-1)
38.89 2.3160 100.0 (1,-2,1)
38.89 2.3160 33.3 (1,0,1)
41.15 2.1938 34.5 (0,2,-2)
41.15 2.1938 34.5 (2,0,0)
41.15 2.1935 38.0 (1,0,-2)
41.67 2.1677 15.7 (1,2,-2)
42.39 2.1322 58.1 (2,1,-2)
44.02 2.0570 46.9 (2,0,-2)
48.45 1.8790 15.0 (2,-2,0)
51.86 1.7630 6.6 (2,2,-2)
52.19 1.7527 1.5 (2,-2,1)
54.04 1.6969 5.3 (0,3,-2)
54.04 1.6969 5.3 (3,0,-1)
55.41 1.6582 4.1 (1,-3,1)
55.41 1.6582 8.1 (3,-1,-1)
55.41 1.6582 4.1 (1,1,1)
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Energy Properties

Formation Energy/atom
-0.62522
eV/atom
Energy/atom
-27.22364
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2236
eV/atom
Volume/atom
16.68
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.0539
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.931%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3825
smaller = more stable mixing
VEC
9.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.644
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdaio

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251782
Reference Citation

The crystal structure and related material properties of HoMg(ZnIr)2 were obtained from the Materials Project database (MP-ID: mp-3251782, 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
Raw CIF Data 
# generated using pymatgen
data_HoMg(ZnIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16712332
_cell_length_b   5.16712406
_cell_length_c   5.16712394
_cell_angle_alpha   121.29865424
_cell_angle_beta   114.31831139
_cell_angle_gamma   93.93906617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoMg(ZnIr)2
_chemical_formula_sum   'Ho1 Mg1 Zn2 Ir2'
_cell_volume   100.09560336
_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  0.01131552  0.01131552  0.00000000  1.0
  Mg  Mg1  1  0.24736256  0.74736256  0.50000000  1.0
  Zn  Zn2  1  0.62204240  0.87441487  0.25237447  1.0
  Zn  Zn3  1  0.62204240  0.36966893  0.74762553  1.0
  Ir  Ir4  1  0.12638142  0.37361906  0.75276236  1.0
  Ir  Ir5  1  0.62085670  0.37361906  0.24723764  1.0
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