CaEr(BIr)8

High-Entropy Materials HEA

MP-ID: mp-3296768 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

CaEr(BIr)8

MP-ID

mp-3296768

Elements

Sites

Density

13.2502

g/cm³

Volume

229.53

Å³

Cell a

7.5846

Cell b

7.5846

Cell c

3.9901

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
11.67	7.5846	7.0	(1,0,0)
16.53	5.3631	35.2	(1,1,0)
26.27	3.3919	1.3	(2,1,0)
27.87	3.2013	27.2	(1,1,1)
32.57	2.7488	7.5	(2,0,1)
34.71	2.5843	100.0	(2,1,1)
37.50	2.3985	59.3	(3,1,0)
40.53	2.2256	31.7	(2,2,1)
44.05	2.0557	16.0	(3,1,1)
45.46	1.9951	1.5	(0,0,2)
47.10	1.9294	27.0	(1,0,2)
47.98	1.8961	13.2	(4,0,0)
48.95	1.8608	15.6	(3,2,1)
51.09	1.7877	3.4	(3,3,0)
53.27	1.7197	2.6	(2,1,2)
54.07	1.6960	13.2	(4,2,0)
54.97	1.6705	1.6	(4,1,1)
58.98	1.5662	18.1	(3,0,2)
59.20	1.5608	3.0	(4,2,1)
60.35	1.5338	2.9	(3,1,2)
62.43	1.4875	3.3	(5,1,0)
64.36	1.4476	4.5	(3,2,2)
65.87	1.4179	15.9	(4,3,1)
67.16	1.3938	6.3	(5,1,1)

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Energy Properties

Formation Energy/atom

-0.58267

eV/atom

Energy/atom

-29.39430

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3943

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

0.5261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0420

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6630

J/mol·K

Ω Parameter

1.1976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.241%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3257

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7516

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfowu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296768

Reference Citation

The crystal structure and related material properties of CaEr(BIr)8 were obtained from the Materials Project database (MP-ID: mp-3296768, 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_CaEr(BIr)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58455745
_cell_length_b   7.58455745
_cell_length_c   3.99012320
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaEr(BIr)8
_chemical_formula_sum   'Ca1 Er1 B8 Ir8'
_cell_volume   229.53387914
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Er  Er1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.34266587  0.77891676  0.88993897  1.0
  B  B3  1  0.65733413  0.22108324  0.88993897  1.0
  B  B4  1  0.77891676  0.65733413  0.11006103  1.0
  B  B5  1  0.22108324  0.34266587  0.11006103  1.0
  B  B6  1  0.27859298  0.15709499  0.38872619  1.0
  B  B7  1  0.72140702  0.84290501  0.38872619  1.0
  B  B8  1  0.84290501  0.27859298  0.61127381  1.0
  B  B9  1  0.15709499  0.72140702  0.61127381  1.0
  Ir  Ir10  1  0.38858262  0.15430352  0.88848235  1.0
  Ir  Ir11  1  0.61141738  0.84569648  0.88848235  1.0
  Ir  Ir12  1  0.84569648  0.38858262  0.11151765  1.0
  Ir  Ir13  1  0.15430352  0.61141738  0.11151765  1.0
  Ir  Ir14  1  0.33992886  0.88908842  0.38673474  1.0
  Ir  Ir15  1  0.66007114  0.11091158  0.38673474  1.0
  Ir  Ir16  1  0.88908842  0.66007114  0.61326526  1.0
  Ir  Ir17  1  0.11091158  0.33992886  0.61326526  1.0

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