AcYb(BIr)4

高熵材料 HEA

MP-ID: mp-3251125 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

AcYb(BIr)4

MP-ID

mp-3251125

Elements

Sites

Density

13.1748

g/cm³

Volume

152.78

Å³

Cell a

7.1378

Cell b

6.1700

Cell c

5.5854

α Angle

74.59

β Angle

56.44

γ Angle

48.97

Space Group

F222

Point Group

222

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
19.30	4.5986	5.0	(1,0,0)
19.30	4.5986	5.0	(1,1,1)
25.18	3.5363	22.4	(2,1,1)
30.51	2.9302	33.3	(1,2,0)
30.51	2.9302	100.0	(2,2,1)
33.33	2.6884	5.8	(2,2,0)
33.99	2.6373	14.5	(1,2,1)
35.29	2.5436	61.8	(1,-1,0)
35.29	2.5436	61.8	(1,1,2)
38.35	2.3473	50.3	(2,0,2)
41.09	2.1968	49.4	(0,2,-1)
41.09	2.1968	16.5	(0,1,-2)
45.81	1.9810	15.3	(2,3,0)
45.81	1.9810	15.3	(3,2,0)
49.32	1.8477	2.6	(1,3,0)
49.32	1.8477	7.9	(3,3,2)
51.70	1.7682	4.4	(4,2,2)
52.17	1.7534	3.5	(1,-2,1)
52.17	1.7534	3.5	(3,2,3)
52.99	1.7282	14.7	(1,3,1)
52.99	1.7282	14.7	(2,0,-1)
53.90	1.7011	15.7	(1,3,-1)
53.90	1.7011	5.2	(1,2,-2)
54.83	1.6744	8.3	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.78273

eV/atom

Energy/atom

-35.18170

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1817

eV/atom

Volume/atom

15.28

Å³

c/a Ratio

0.7825

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

2.2250

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.002%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4142

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.156

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251125

Reference Citation

The crystal structure and related material properties of AcYb(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3251125, 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_AcYb(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13781303
_cell_length_b   6.16997732
_cell_length_c   5.58544373
_cell_angle_alpha   74.58775056
_cell_angle_beta   56.44150297
_cell_angle_gamma   48.97074608
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcYb(BIr)4
_chemical_formula_sum   'Ac1 Yb1 B4 Ir4'
_cell_volume   152.77816846
_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
  Ac  Ac0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.24999800  0.25000100  0.25000100  1.0
  B  B2  1  0.32721325  0.67278675  0.32721225  1.0
  B  B3  1  0.57051317  0.92948583  0.57051517  1.0
  B  B4  1  0.67278775  0.32721225  0.67278675  1.0
  B  B5  1  0.92948383  0.57051517  0.92948583  1.0
  Ir  Ir6  1  0.63338682  0.63338582  0.36661318  1.0
  Ir  Ir7  1  0.87850603  0.87850703  0.62149297  1.0
  Ir  Ir8  1  0.36661418  0.36661318  0.63338582  1.0
  Ir  Ir9  1  0.62149197  0.62149397  0.87850703  1.0

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