Yb5Bi3Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294125 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Yb5Bi3Cl

MP-ID

mp-3294125

Elements

Sites

Density

10.0388

g/cm³

Volume

505.37

Å³

Cell a

9.1569

Cell b

9.1569

Cell c

6.9596

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.16	7.9301	5.1	(1,0,-1,0)
23.26	3.8250	4.2	(2,-1,-1,1)
25.60	3.4798	24.5	(0,0,0,2)
28.00	3.1865	7.1	(1,0,-1,2)
29.81	2.9973	12.5	(3,-2,-1,0)
29.81	2.9973	6.2	(3,-1,-2,0)
32.31	2.7704	99.8	(2,-1,-1,2)
32.53	2.7529	100.0	(3,-1,-2,1)
33.91	2.6434	38.7	(3,-3,0,0)
33.91	2.6434	19.3	(3,0,-3,0)
34.29	2.6154	8.3	(2,0,-2,2)
41.04	2.1994	1.2	(3,-4,1,0)
41.04	2.1994	2.4	(4,-1,-3,0)
41.53	2.1746	6.7	(4,-2,-2,1)
42.97	2.1049	1.9	(3,-3,0,2)
43.14	2.0972	22.3	(4,-1,-3,1)
45.77	1.9825	1.1	(4,0,-4,0)
47.54	1.9125	7.0	(2,-4,2,2)
47.54	1.9125	13.9	(4,-2,-2,2)
49.70	1.8346	10.4	(2,-3,1,3)
49.70	1.8346	20.7	(3,-1,-2,3)
51.95	1.7601	3.7	(3,-5,2,1)
51.95	1.7601	7.4	(5,-2,-3,1)
52.60	1.7399	14.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.85541

eV/atom

Energy/atom

-41.33387

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.3339

eV/atom

Volume/atom

28.08

Å³

c/a Ratio

0.7600

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6751

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6832

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.556

Related Tasks

Related computation task IDs (1)

aaahfkzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294125

Reference Citation

The crystal structure and related material properties of Yb5Bi3Cl were obtained from the Materials Project database (MP-ID: mp-3294125, 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_Yb5Bi3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15686828
_cell_length_b   9.15686937
_cell_length_c   6.95956120
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Bi3Cl
_chemical_formula_sum   'Yb10 Bi6 Cl2'
_cell_volume   505.36651500
_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  0.74786293  0.00000000  0.75000000  1.0
  Yb  Yb1  1  0.00000000  0.25213707  0.25000000  1.0
  Yb  Yb2  1  0.74786293  0.74786293  0.25000000  1.0
  Yb  Yb3  1  0.33333300  0.66666700  0.50000000  1.0
  Yb  Yb4  1  0.33333300  0.66666700  0.00000000  1.0
  Yb  Yb5  1  0.66666700  0.33333300  0.50000000  1.0
  Yb  Yb6  1  0.66666700  0.33333300  0.00000000  1.0
  Yb  Yb7  1  0.25213707  1.00000000  0.25000000  1.0
  Yb  Yb8  1  0.25213707  0.25213707  0.75000000  1.0
  Yb  Yb9  1  1.00000000  0.74786293  0.75000000  1.0
  Bi  Bi10  1  0.39183705  1.00000000  0.75000000  1.0
  Bi  Bi11  1  0.60816295  0.00000000  0.25000000  1.0
  Bi  Bi12  1  1.00000000  0.60816295  0.25000000  1.0
  Bi  Bi13  1  0.60816295  0.60816295  0.75000000  1.0
  Bi  Bi14  1  0.00000000  0.39183705  0.75000000  1.0
  Bi  Bi15  1  0.39183705  0.39183705  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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