AcBeSiIr3

高熵材料 HEA

MP-ID: mp-3251730 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

AcBeSiIr3

MP-ID

mp-3251730

Elements

Sites

Density

14.1502

g/cm³

Volume

197.32

Å³

Cell a

6.6892

Cell b

6.6885

Cell c

6.6892

α Angle

129.97

β Angle

115.90

γ Angle

85.46

Space Group

Imma

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
25.09	3.5495	42.7	(1,-1,1)
27.12	3.2876	1.6	(0,2,-1)
31.08	2.8772	78.6	(0,2,-2)
31.11	2.8752	80.1	(2,-1,0)
31.11	2.8750	80.2	(1,-2,1)
31.56	2.8349	1.0	(2,1,-2)
31.63	2.8287	1.1	(1,-1,-1)
36.58	2.4567	100.0	(2,2,-2)
36.66	2.4516	100.0	(2,0,-2)
36.66	2.4513	99.7	(0,2,0)
40.73	2.2151	49.2	(3,0,-1)
40.74	2.2149	49.2	(0,3,-2)
40.79	2.2121	49.6	(2,-2,0)
44.87	2.0200	25.9	(1,3,-3)
44.94	2.0172	12.7	(3,-1,-1)
44.94	2.0172	12.7	(1,1,-3)
44.94	2.0170	25.6	(1,-3,1)
47.40	1.9181	1.4	(0,3,-3)
48.03	1.8941	1.6	(2,3,-3)
51.49	1.7747	43.3	(2,-2,2)
55.89	1.6451	14.9	(4,1,-2)
55.89	1.6450	7.4	(1,4,-3)
55.89	1.6450	7.4	(3,2,-1)
55.93	1.6440	15.4	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.84340

eV/atom

Energy/atom

-40.64795

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.6480

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.1206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.474%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4103

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdago

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251730

Reference Citation

The crystal structure and related material properties of AcBeSiIr3 were obtained from the Materials Project database (MP-ID: mp-3251730, 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_AcBeSiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68919952
_cell_length_b   6.68853809
_cell_length_c   6.68919935
_cell_angle_alpha   129.96521127
_cell_angle_beta   115.90475407
_cell_angle_gamma   85.46068899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcBeSiIr3
_chemical_formula_sum   'Ac2 Be2 Si2 Ir6'
_cell_volume   197.32483509
_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  0.24017658  0.98991284  0.74973526  1.0
  Ac  Ac1  1  0.75982342  0.01008716  0.25026474  1.0
  Be  Be2  1  0.08801422  0.33653192  0.24851670  1.0
  Be  Be3  1  0.91198578  0.66346808  0.75148330  1.0
  Si  Si4  1  0.42089355  0.67163848  0.25074393  1.0
  Si  Si5  1  0.57910645  0.32836152  0.74925607  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir8  1  0.24285816  0.00000000  0.24285816  1.0
  Ir  Ir9  1  0.75714184  1.00000000  0.75714184  1.0
  Ir  Ir10  1  0.24313346  0.50000000  0.74313346  1.0
  Ir  Ir11  1  0.75686654  0.50000000  0.25686654  1.0

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