AcY(MgIr)2

高熵材料 HEA

MP-ID: mp-3293721 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

AcY(MgIr)2

MP-ID

mp-3293721

Elements

Sites

Density

9.3280

g/cm³

Volume

266.65

Å³

Cell a

4.1970

Cell b

7.2626

Cell c

8.7482

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
10.11	8.7482	11.9	(0,0,1)
15.86	5.5879	8.9	(0,1,1)
20.30	4.3741	7.5	(0,0,2)
21.17	4.1970	4.9	(1,0,0)
23.75	3.7470	46.1	(0,1,2)
24.51	3.6313	2.4	(0,2,0)
26.56	3.3558	50.5	(1,1,1)
26.58	3.3538	11.2	(0,2,1)
29.50	3.0284	4.7	(1,0,2)
32.02	2.7951	34.6	(1,1,2)
32.03	2.7940	7.3	(0,2,2)
32.61	2.7461	7.6	(1,2,0)
33.10	2.7061	19.3	(0,1,3)
34.22	2.6200	100.0	(1,2,1)
37.56	2.3948	20.0	(1,0,3)
38.59	2.3332	4.9	(0,3,1)
39.63	2.2743	32.5	(1,1,3)
41.28	2.1870	10.3	(0,0,4)
42.69	2.1181	30.0	(0,3,2)
43.11	2.0985	26.9	(2,0,0)
43.20	2.0942	1.7	(0,1,4)
44.42	2.0393	8.5	(1,3,1)
45.36	1.9992	7.5	(1,2,3)
46.21	1.9645	1.3	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.65297

eV/atom

Energy/atom

-34.32104

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3210

eV/atom

Volume/atom

22.22

Å³

c/a Ratio

2.0844

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

Mg · 0.333

Element Family

Alkali-AlkEarth

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

0.5154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4603

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293721

Reference Citation

The crystal structure and related material properties of AcY(MgIr)2 were obtained from the Materials Project database (MP-ID: mp-3293721, 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_AcY(MgIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19697815
_cell_length_b   7.26257698
_cell_length_c   8.74815259
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcY(MgIr)2
_chemical_formula_sum   'Ac2 Y2 Mg4 Ir4'
_cell_volume   266.65136241
_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  0.03355282  0.32311625  1.0
  Ac  Ac1  1  0.25000000  0.53355282  0.17688375  1.0
  Y  Y2  1  0.75000000  0.96121334  0.67992356  1.0
  Y  Y3  1  0.75000000  0.46121334  0.82007644  1.0
  Mg  Mg4  1  0.25000000  0.13329621  0.93083514  1.0
  Mg  Mg5  1  0.25000000  0.63329621  0.56916486  1.0
  Mg  Mg6  1  0.75000000  0.86963138  0.04144365  1.0
  Mg  Mg7  1  0.75000000  0.36963138  0.45855635  1.0
  Ir  Ir8  1  0.25000000  0.25879464  0.63508632  1.0
  Ir  Ir9  1  0.25000000  0.75879464  0.86491368  1.0
  Ir  Ir10  1  0.75000000  0.74351060  0.38647351  1.0
  Ir  Ir11  1  0.75000000  0.24351060  0.11352649  1.0

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