YbY7(ScIr3)2

高熵材料 HEA

MP-ID: mp-3293343 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

YbY7(ScIr3)2

MP-ID

mp-3293343

Elements

Sites

Density

9.3736

g/cm³

Volume

722.28

Å³

Cell a

10.7343

Cell b

10.7517

Cell c

6.2583

α Angle

90.00

β Angle

90.27

γ Angle

90.00

Space Group

Point Group

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
8.22	10.7517	7.6	(0,1,0)
8.24	10.7342	10.9	(1,0,0)
11.65	7.5964	56.1	(1,1,0)
16.49	5.3759	8.7	(0,2,0)
16.52	5.3671	1.6	(2,0,0)
18.48	4.8020	2.0	(2,1,0)
21.79	4.0779	2.2	(0,2,1)
23.30	3.8175	63.7	(2,1,-1)
23.31	3.8160	46.5	(1,2,-1)
23.36	3.8082	53.7	(1,2,1)
23.40	3.8020	75.7	(2,1,1)
23.42	3.7982	11.5	(2,2,0)
24.88	3.5781	1.3	(3,0,0)
26.22	3.3994	70.5	(1,3,0)
26.25	3.3950	56.2	(3,1,0)
27.43	3.2518	1.2	(2,2,-1)
27.51	3.2422	1.1	(2,2,1)
28.53	3.1291	45.4	(0,0,2)
28.70	3.1100	2.0	(0,3,1)
29.74	3.0045	1.9	(0,1,2)
29.89	2.9898	26.5	(3,1,-1)
29.89	2.9891	32.8	(1,3,-1)
29.93	2.9853	35.5	(1,3,1)
30.00	2.9786	30.8	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.90939

eV/atom

Energy/atom

-33.13924

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1392

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

0.5830

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.438

Element Family

4d-TM

Solute Fraction

0.563

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6667

J/mol·K

Ω Parameter

0.4001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.500%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4701

smaller = more stable mixing

VEC

5.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293343

Reference Citation

The crystal structure and related material properties of YbY7(ScIr3)2 were obtained from the Materials Project database (MP-ID: mp-3293343, 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_YbY7(ScIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.73431382
_cell_length_b   10.75173249
_cell_length_c   6.25830071
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.26906719
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY7(ScIr3)2
_chemical_formula_sum   'Yb2 Y14 Sc4 Ir12'
_cell_volume   722.27798235
_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
  Yb  Yb0  1  0.28709341  0.08514994  0.37495344  1.0
  Yb  Yb1  1  0.28709341  0.91485006  0.87495344  1.0
  Y  Y2  1  0.71227778  0.08372201  0.88065290  1.0
  Y  Y3  1  0.71227778  0.91627799  0.38065290  1.0
  Y  Y4  1  0.58364307  0.78873720  0.87844921  1.0
  Y  Y5  1  0.58364307  0.21126280  0.37844921  1.0
  Y  Y6  1  0.41288765  0.79088317  0.37812905  1.0
  Y  Y7  1  0.41288765  0.20911683  0.87812905  1.0
  Y  Y8  1  0.21316059  0.41439291  0.62473773  1.0
  Y  Y9  1  0.21316059  0.58560709  0.12473773  1.0
  Y  Y10  1  0.78703049  0.41409376  0.12168564  1.0
  Y  Y11  1  0.78703049  0.58590624  0.62168564  1.0
  Y  Y12  1  0.91404657  0.71342175  0.12467069  1.0
  Y  Y13  1  0.91404657  0.28657825  0.62467069  1.0
  Y  Y14  1  0.08682541  0.71344177  0.62315252  1.0
  Y  Y15  1  0.08682541  0.28655823  0.12315252  1.0
  Sc  Sc16  1  0.00254856  0.99950043  0.49657248  1.0
  Sc  Sc17  1  0.00254856  0.00049957  0.99657248  1.0
  Sc  Sc18  1  0.49916775  0.49932080  0.99740604  1.0
  Sc  Sc19  1  0.49916775  0.50067920  0.49740604  1.0
  Ir  Ir20  1  0.85583221  0.14730483  0.24947266  1.0
  Ir  Ir21  1  0.85583221  0.85269517  0.74947266  1.0
  Ir  Ir22  1  0.14448638  0.15107034  0.74954823  1.0
  Ir  Ir23  1  0.14448638  0.84892966  0.24954823  1.0
  Ir  Ir24  1  0.64541804  0.35186176  0.75013964  1.0
  Ir  Ir25  1  0.64541804  0.64813824  0.25013964  1.0
  Ir  Ir26  1  0.35311132  0.35562611  0.24620067  1.0
  Ir  Ir27  1  0.35311132  0.64437389  0.74620067  1.0
  Ir  Ir28  1  0.50250824  0.00029868  0.12524344  1.0
  Ir  Ir29  1  0.50250824  0.99970132  0.62524344  1.0
  Ir  Ir30  1  0.99996253  0.50031637  0.87898667  1.0
  Ir  Ir31  1  0.99996253  0.49968363  0.37898667  1.0

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