YbCd(BIr)4

高熵材料 HEA

MP-ID: mp-3250476 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

YbCd(BIr)4

MP-ID

mp-3250476

Elements

Sites

Density

12.7748

g/cm³

Volume

142.67

Å³

Cell a

7.1627

Cell b

6.1650

Cell c

5.4065

α Angle

76.17

β Angle

56.69

γ Angle

47.13

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
20.14	4.4081	23.1	(1,1,1)
20.14	4.4081	7.7	(1,0,0)
25.24	3.5286	14.8	(0,1,-1)
30.72	2.9106	84.2	(1,2,0)
30.72	2.9106	28.1	(2,1,0)
32.68	2.7405	12.9	(2,2,0)
34.21	2.6214	5.6	(2,1,2)
35.78	2.5093	9.1	(1,2,1)
37.36	2.4073	100.0	(1,1,2)
39.07	2.3056	45.3	(2,0,2)
41.59	2.1714	55.0	(0,2,-1)
45.46	1.9953	15.9	(2,3,0)
45.46	1.9953	15.9	(2,2,-1)
50.18	1.8181	2.9	(1,2,2)
50.46	1.8086	9.8	(3,3,2)
50.46	1.8086	9.8	(1,1,-2)
51.82	1.7643	4.3	(0,2,-2)
51.82	1.7643	4.3	(4,2,2)
52.88	1.7313	2.6	(3,0,2)
53.87	1.7019	5.3	(1,3,-1)
53.87	1.7019	16.0	(4,3,2)
53.99	1.6985	4.0	(2,3,-1)
54.01	1.6978	3.1	(3,2,3)
54.01	1.6978	1.0	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.56023

eV/atom

Energy/atom

-30.10595

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1060

eV/atom

Volume/atom

14.27

Å³

c/a Ratio

0.7548

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

2.0808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3265

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.512

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250476

Reference Citation

The crystal structure and related material properties of YbCd(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3250476, 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_YbCd(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16269086
_cell_length_b   6.16494684
_cell_length_c   5.40644618
_cell_angle_alpha   76.17236510
_cell_angle_beta   56.69490764
_cell_angle_gamma   47.13271911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCd(BIr)4
_chemical_formula_sum   'Yb1 Cd1 B4 Ir4'
_cell_volume   142.66699676
_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
  Yb  Yb0  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.17720865  0.82279135  0.17720865  1.0
  B  B3  1  0.07133594  0.42866406  0.07133594  1.0
  B  B4  1  0.82279135  0.17720865  0.82279135  1.0
  B  B5  1  0.42866406  0.07133594  0.42866406  1.0
  Ir  Ir6  1  0.87093566  0.87093566  0.12906434  1.0
  Ir  Ir7  1  0.12906434  0.12906434  0.87093566  1.0
  Ir  Ir8  1  0.37659389  0.37659389  0.12340611  1.0
  Ir  Ir9  1  0.12340611  0.12340611  0.37659389  1.0

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