HoEr(MgIn2)2

高熵材料 HEA

MP-ID: mp-3254723 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoEr(MgIn2)2

MP-ID

mp-3254723

Elements

Sites

Density

7.4383

g/cm³

Volume

375.08

Å³

Cell a

6.3965

Cell b

6.3965

Cell c

9.1700

α Angle

90.00

β Angle

90.00

γ Angle

91.41

Space Group

Cmmm

Point Group

mmm

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
19.36	4.5850	10.7	(0,0,2)
19.39	4.5782	10.7	(1,-1,0)
19.88	4.4671	1.1	(1,1,0)
27.88	3.1996	9.0	(1,1,2)
27.91	3.1973	4.5	(2,0,0)
27.91	3.1973	4.5	(0,2,0)
34.19	2.6226	100.0	(2,0,2)
39.30	2.2925	17.0	(0,0,4)
39.36	2.2891	16.9	(2,-2,0)
40.38	2.2336	15.7	(2,2,0)
44.18	2.0499	2.6	(1,-1,4)
44.22	2.0481	2.6	(2,-2,2)
45.15	2.0080	2.5	(2,2,2)
45.17	2.0074	1.2	(3,1,0)
45.17	2.0074	1.2	(1,3,0)
48.89	1.8631	3.9	(2,0,4)
48.92	1.8617	3.9	(3,-1,2)
56.84	1.6198	11.4	(2,-2,4)
57.62	1.5998	10.9	(2,2,4)
57.66	1.5986	10.9	(4,0,0)
61.39	1.5102	2.0	(3,1,4)
61.42	1.5095	2.0	(4,0,2)
67.99	1.3789	13.1	(2,0,6)
68.07	1.3774	13.1	(4,-2,2)

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Energy Properties

Formation Energy/atom

-0.49070

eV/atom

Energy/atom

-21.17317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1732

eV/atom

Volume/atom

23.44

Å³

c/a Ratio

1.4336

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.4538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2551

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.157

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahderr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3254723

Reference Citation

The crystal structure and related material properties of HoEr(MgIn2)2 were obtained from the Materials Project database (MP-ID: mp-3254723, 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_HoEr(MgIn2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39648878
_cell_length_b   6.39648870
_cell_length_c   9.16997921
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.40788919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr(MgIn2)2
_chemical_formula_sum   'Ho2 Er2 Mg4 In8'
_cell_volume   375.07706102
_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  0.50021742  0.50021742  0.25000000  1.0
  Ho  Ho1  1  0.49978258  0.49978258  0.75000000  1.0
  Er  Er2  1  0.99980184  0.99980184  0.25000000  1.0
  Er  Er3  1  0.00019816  0.00019816  0.75000000  1.0
  Mg  Mg4  1  0.24995314  0.75004686  0.50000000  1.0
  Mg  Mg5  1  0.24995314  0.75004686  0.00000000  1.0
  Mg  Mg6  1  0.75004686  0.24995314  0.50000000  1.0
  Mg  Mg7  1  0.75004686  0.24995314  0.00000000  1.0
  In  In8  1  0.24954640  0.24954640  0.00019121  1.0
  In  In9  1  0.75045360  0.75045360  0.99980879  1.0
  In  In10  1  0.24954640  0.24954640  0.49980879  1.0
  In  In11  1  0.75045360  0.75045360  0.50019121  1.0
  In  In12  1  0.49963510  0.00025011  0.25000000  1.0
  In  In13  1  0.99974989  0.50036490  0.75000000  1.0
  In  In14  1  0.50036490  0.99974989  0.75000000  1.0
  In  In15  1  0.00025011  0.49963510  0.25000000  1.0

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