Ba11(Cd4Bi7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-655147 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba11(Cd4Bi7)2

MP-ID

mp-655147

Elements

Sites

Density

7.2062

g/cm³

Volume

1,229.49

Å³

Cell a

4.9597

Cell b

14.6919

Cell c

17.1240

α Angle

91.35

β Angle

90.00

γ Angle

99.72

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
5.16	17.1191	1.9	(0,0,1)
7.90	11.1862	4.3	(0,1,-1)
10.33	8.5596	2.9	(0,0,2)
11.89	7.4461	7.7	(0,1,-2)
12.23	7.2383	1.7	(0,2,0)
13.17	6.7246	1.4	(0,2,-1)
13.39	6.6106	3.1	(0,2,1)
15.85	5.5931	2.1	(0,2,-2)
16.22	5.4632	1.3	(0,2,2)
16.56	5.3525	3.1	(0,1,-3)
16.84	5.2662	2.4	(0,1,3)
18.39	4.8256	1.6	(0,3,0)
18.90	4.6957	2.9	(1,-1,-1)
18.90	4.6954	2.9	(1,0,1)
18.99	4.6737	3.3	(0,3,-1)
19.23	4.6159	1.9	(0,3,1)
19.58	4.5341	14.7	(0,2,-3)
20.04	4.4303	2.4	(0,2,3)
20.13	4.4115	7.8	(1,-2,0)
20.13	4.4110	7.8	(1,1,0)
20.75	4.2798	8.0	(0,0,4)
20.89	4.2524	1.6	(1,0,-2)
20.89	4.2523	1.6	(1,-1,2)
20.92	4.2471	8.2	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.59235

eV/atom

Energy/atom

-3.11506

eV/atom

Energy above Hull

0.0478

eV/atom

Uncorrected Energy

-39.3018

eV/atom

Volume/atom

37.26

Å³

c/a Ratio

3.4527

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.424

Element Family

PostTransition-Noble

Solute Fraction

0.576

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9251

J/mol·K

Ω Parameter

1.3014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4934

smaller = more stable mixing

VEC

5.697

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9771

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.358

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.424

Related Tasks

Related computation task IDs (2)

aaadrrig aaagacqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-655147

Reference Citation

The crystal structure and related material properties of Ba11(Cd4Bi7)2 were obtained from the Materials Project database (MP-ID: mp-655147, 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_Ba11(Cd4Bi7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95966638
_cell_length_b   14.69186624
_cell_length_c   17.12397970
_cell_angle_alpha   91.34500118
_cell_angle_beta   90.00293845
_cell_angle_gamma   99.72459989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba11(Cd4Bi7)2
_chemical_formula_sum   'Ba11 Cd8 Bi14'
_cell_volume   1229.49063502
_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
  Ba  Ba0  1  0.74417687  0.48757913  0.70740657  1.0
  Ba  Ba1  1  0.38162653  0.76422882  0.83751241  1.0
  Ba  Ba2  1  0.14520103  0.29061248  0.53716613  1.0
  Ba  Ba3  1  0.65586258  0.31051413  0.90242375  1.0
  Ba  Ba4  1  0.99013282  0.98021865  0.63304613  1.0
  Ba  Ba5  1  0.50000000  0.00000000  -0.00000000  1.0
  Ba  Ba6  1  0.25582313  0.51242087  0.29259343  1.0
  Ba  Ba7  1  0.34413742  0.68948587  0.09757625  1.0
  Ba  Ba8  1  0.85479897  0.70938752  0.46283387  1.0
  Ba  Ba9  1  0.61837347  0.23577118  0.16248759  1.0
  Ba  Ba10  1  0.00986718  0.01978135  0.36695387  1.0
  Cd  Cd11  1  0.79803182  0.59655997  0.95978052  1.0
  Cd  Cd12  1  0.37830078  0.75656216  0.60819956  1.0
  Cd  Cd13  1  0.20196818  0.40344003  0.04021948  1.0
  Cd  Cd14  1  0.59523213  0.18915989  0.68823141  1.0
  Cd  Cd15  1  0.62169922  0.24343784  0.39180044  1.0
  Cd  Cd16  1  0.93894754  0.87936173  0.15725574  1.0
  Cd  Cd17  1  0.06105246  0.12063827  0.84274426  1.0
  Cd  Cd18  1  0.40476787  0.81084011  0.31176859  1.0
  Bi  Bi19  1  0.55830087  0.11672258  0.52295500  1.0
  Bi  Bi20  1  0.90543041  0.81183703  0.98684346  1.0
  Bi  Bi21  1  0.14899946  0.29676029  0.74114509  1.0
  Bi  Bi22  1  0.09456959  0.18816297  0.01315654  1.0
  Bi  Bi23  1  0.85100054  0.70323971  0.25885491  1.0
  Bi  Bi24  1  0.86524992  0.73073200  0.69222012  1.0
  Bi  Bi25  1  0.25831413  0.51707981  0.88487665  1.0
  Bi  Bi26  1  0.44169913  0.88327742  0.47704500  1.0
  Bi  Bi27  1  0.72744572  0.45488856  0.45692764  1.0
  Bi  Bi28  1  0.48975372  0.98063822  0.20928130  1.0
  Bi  Bi29  1  0.27255428  0.54511144  0.54307236  1.0
  Bi  Bi30  1  0.13475008  0.26926800  0.30777988  1.0
  Bi  Bi31  1  0.51024628  0.01936178  0.79071870  1.0
  Bi  Bi32  1  0.74168587  0.48292019  0.11512335  1.0

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