Ac2Dy2As7Ir8

高熵材料 HEA

MP-ID: mp-3293396 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ac2Dy2As7Ir8

MP-ID

mp-3293396

Elements

Sites

Density

12.8669

g/cm³

Volume

733.34

Å³

Cell a

4.1139

Cell b

13.2169

Cell c

13.6193

α Angle

82.02

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
6.55	13.4874	4.1	(0,0,1)
6.75	13.0889	2.3	(0,1,0)
8.74	10.1215	1.3	(0,1,1)
10.05	8.8021	1.4	(0,1,-1)
13.13	6.7437	7.1	(0,0,2)
13.53	6.5445	14.5	(0,2,0)
15.60	5.6822	1.5	(0,1,-2)
15.85	5.5910	1.3	(0,2,-1)
17.52	5.0607	2.5	(0,2,2)
19.97	4.4458	7.3	(0,1,3)
20.35	4.3630	11.7	(0,3,0)
22.66	3.9246	2.2	(1,1,0)
22.69	3.9198	5.1	(0,3,2)
23.34	3.8111	2.4	(1,1,1)
25.55	3.4866	11.7	(0,2,-3)
25.58	3.4829	2.3	(1,2,0)
25.82	3.4512	7.7	(0,3,-2)
26.43	3.3719	1.4	(0,0,4)
26.91	3.3135	2.7	(1,2,-1)
27.14	3.2862	2.8	(0,4,1)
27.95	3.1922	15.0	(1,2,2)
28.04	3.1827	3.3	(0,2,4)
28.23	3.1610	7.6	(0,1,-4)
29.43	3.0350	25.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.89346

eV/atom

Energy/atom

-38.94957

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9496

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

3.3106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0136

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

Ir · 0.421

Element Family

5d-TM

Solute Fraction

0.579

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2060

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0271

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4212

smaller = more stable mixing

VEC

6.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8700

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293396

Reference Citation

The crystal structure and related material properties of Ac2Dy2As7Ir8 were obtained from the Materials Project database (MP-ID: mp-3293396, 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_Ac2Dy2As7Ir8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11384902
_cell_length_b   13.21691701
_cell_length_c   13.61926766
_cell_angle_alpha   82.01987393
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2Dy2As7Ir8
_chemical_formula_sum   'Ac4 Dy4 As14 Ir16'
_cell_volume   733.34137220
_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
  Ac  Ac0  1  0.25000000  0.10476830  0.78869765  1.0
  Ac  Ac1  1  0.75000000  0.89523170  0.21130235  1.0
  Ac  Ac2  1  0.25000000  0.28565859  0.10464114  1.0
  Ac  Ac3  1  0.75000000  0.71434141  0.89535886  1.0
  Dy  Dy4  1  0.25000000  0.51895823  0.29352493  1.0
  Dy  Dy5  1  0.75000000  0.48104177  0.70647507  1.0
  Dy  Dy6  1  0.25000000  0.20630466  0.44424599  1.0
  Dy  Dy7  1  0.75000000  0.79369534  0.55575401  1.0
  As  As8  1  0.25000000  0.05642834  0.09942853  1.0
  As  As9  1  0.75000000  0.94357166  0.90057147  1.0
  As  As10  1  0.25000000  0.32085241  0.68335867  1.0
  As  As11  1  0.75000000  0.67914759  0.31664133  1.0
  As  As12  1  0.25000000  0.60813943  0.56686543  1.0
  As  As13  1  0.75000000  0.39186057  0.43313457  1.0
  As  As14  1  0.25000000  0.84312339  0.71383986  1.0
  As  As15  1  0.75000000  0.15687661  0.28616014  1.0
  As  As16  1  0.75000000  0.25769122  0.91357942  1.0
  As  As17  1  0.25000000  0.74230878  0.08642058  1.0
  As  As18  1  0.75000000  0.09475958  0.58583797  1.0
  As  As19  1  0.25000000  0.90524042  0.41416203  1.0
  As  As20  1  0.75000000  0.47101236  0.12949694  1.0
  As  As21  1  0.25000000  0.52898764  0.87050306  1.0
  Ir  Ir22  1  0.25000000  0.98776808  0.57283810  1.0
  Ir  Ir23  1  0.75000000  0.01223192  0.42716190  1.0
  Ir  Ir24  1  0.25000000  0.65999632  0.72767613  1.0
  Ir  Ir25  1  0.75000000  0.34000368  0.27232387  1.0
  Ir  Ir26  1  0.25000000  0.54966727  0.05158990  1.0
  Ir  Ir27  1  0.75000000  0.45033273  0.94841010  1.0
  Ir  Ir28  1  0.25000000  0.06024414  0.28129189  1.0
  Ir  Ir29  1  0.75000000  0.93975586  0.71870811  1.0
  Ir  Ir30  1  0.25000000  0.42544630  0.52021289  1.0
  Ir  Ir31  1  0.75000000  0.57455370  0.47978711  1.0
  Ir  Ir32  1  0.25000000  0.91738639  0.99946865  1.0
  Ir  Ir33  1  0.75000000  0.08261361  0.00053135  1.0
  Ir  Ir34  1  0.25000000  0.72156395  0.40450107  1.0
  Ir  Ir35  1  0.75000000  0.27843605  0.59549893  1.0
  Ir  Ir36  1  0.25000000  0.34726614  0.85623882  1.0
  Ir  Ir37  1  0.75000000  0.65273386  0.14376118  1.0

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