Dy7Ho(ErIr2)2

高熵材料 HEA

MP-ID: mp-3295786 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Dy7Ho(ErIr2)2

MP-ID

mp-3295786

Elements

Sites

Density

11.1213

g/cm³

Volume

359.22

Å³

Cell a

6.4893

Cell b

7.1353

Cell c

8.4728

α Angle

96.23

β Angle

112.77

γ Angle

90.04

Space Group

Point Group

Crystal System

Triclinic

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
11.41	7.7579	13.8	(0,0,1)
14.77	5.9964	8.6	(1,0,-1)
14.82	5.9771	7.6	(1,0,0)
18.96	4.6810	1.1	(1,1,-1)
18.97	4.6774	1.3	(1,-1,0)
19.82	4.4801	70.6	(1,-1,-1)
19.88	4.4671	68.0	(1,1,0)
22.93	3.8789	17.3	(0,0,2)
24.28	3.6664	13.0	(1,1,-2)
24.35	3.6558	13.0	(1,-1,1)
26.39	3.3768	3.6	(0,2,-1)
28.69	3.1119	36.4	(1,-2,0)
28.69	3.1114	35.8	(1,2,-1)
28.92	3.0878	13.6	(0,2,1)
29.80	2.9982	7.4	(2,0,-2)
29.86	2.9925	10.5	(1,-2,-1)
29.90	2.9885	7.4	(2,0,0)
29.91	2.9871	10.1	(1,2,0)
30.28	2.9514	57.6	(2,-1,-1)
30.31	2.9486	57.0	(2,1,-1)
31.89	2.8063	42.8	(2,1,-2)
31.91	2.8045	78.7	(1,0,-3)
31.95	2.8008	42.3	(2,-1,0)
31.99	2.7977	41.6	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.76362

eV/atom

Energy/atom

-38.90949

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9095

eV/atom

Volume/atom

25.66

Å³

c/a Ratio

1.3057

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

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

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4405

smaller = more stable mixing

VEC

10.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295786

Reference Citation

The crystal structure and related material properties of Dy7Ho(ErIr2)2 were obtained from the Materials Project database (MP-ID: mp-3295786, 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_Dy7Ho(ErIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48929313
_cell_length_b   7.13534166
_cell_length_c   8.47280088
_cell_angle_alpha   96.23316539
_cell_angle_beta   112.76958496
_cell_angle_gamma   90.04167957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy7Ho(ErIr2)2
_chemical_formula_sum   'Dy7 Ho1 Er2 Ir4'
_cell_volume   359.21510783
_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
  Dy  Dy0  1  0.97269907  0.91774066  0.18292834  1.0
  Dy  Dy1  1  0.78895036  0.58174878  0.81554358  1.0
  Dy  Dy2  1  0.02659797  0.08245163  0.81556277  1.0
  Dy  Dy3  1  0.21220760  0.41784031  0.18473362  1.0
  Dy  Dy4  1  0.65333128  0.81762129  0.43856561  1.0
  Dy  Dy5  1  0.21374424  0.68183624  0.56092080  1.0
  Dy  Dy6  1  0.34682518  0.18201980  0.56134292  1.0
  Ho  Ho7  1  0.56813943  0.25043750  0.00059697  1.0
  Er  Er8  1  0.78549343  0.31849114  0.43804452  1.0
  Er  Er9  1  0.43191403  0.74986478  0.99986199  1.0
  Ir  Ir10  1  0.82578144  0.57155533  0.21848012  1.0
  Ir  Ir11  1  0.60896260  0.92796968  0.78436661  1.0
  Ir  Ir12  1  0.17219479  0.42820630  0.78037012  1.0
  Ir  Ir13  1  0.39315759  0.07221755  0.21868205  1.0

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