YEr(Be11Cu2)2

High-Entropy Materials HEA

MP-ID: mp-3292911 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

YEr(Be11Cu2)2

MP-ID

mp-3292911

Elements

Sites

Density

4.2333

g/cm³

Volume

277.96

Å³

Cell a

7.3426

Cell b

7.3380

Cell c

7.2961

α Angle

60.23

β Angle

60.17

γ Angle

59.60

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
14.81	5.9811	10.3	(0,0,1)
14.81	5.9810	10.3	(1,0,0)
14.81	5.9810	10.3	(0,1,0)
14.81	5.9809	10.3	(1,1,1)
16.98	5.2216	100.0	(1,1,0)
17.18	5.1623	1.0	(1,0,1)
17.20	5.1559	30.2	(0,1,1)
24.24	3.6711	1.9	(0,1,-1)
24.24	3.6711	1.9	(2,1,1)
24.26	3.6688	18.1	(1,0,-1)
24.26	3.6687	18.1	(1,2,1)
24.40	3.6480	18.8	(1,-1,0)
24.40	3.6480	18.8	(1,1,2)
28.41	3.1418	7.8	(1,1,-1)
28.41	3.1418	7.8	(2,1,0)
28.41	3.1418	7.8	(1,2,0)
28.41	3.1417	7.8	(2,2,1)
28.65	3.1159	2.3	(1,0,2)
28.65	3.1159	2.2	(1,-1,1)
28.65	3.1158	2.3	(2,0,1)
28.65	3.1158	2.2	(2,1,2)
28.68	3.1130	2.2	(0,1,2)
28.68	3.1130	2.2	(1,-1,-1)
28.68	3.1130	2.3	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.21991

eV/atom

Energy/atom

-7.11496

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1150

eV/atom

Volume/atom

9.93

Å³

c/a Ratio

0.9937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.786

Element Family

Alkali-AlkEarth

Solute Fraction

0.214

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7055

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8654

J/mol·K

Ω Parameter

3.1122

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1526

smaller = more stable mixing

VEC

3.679

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.918

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5089

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292911

Reference Citation

The crystal structure and related material properties of YEr(Be11Cu2)2 were obtained from the Materials Project database (MP-ID: mp-3292911, 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_YEr(Be11Cu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34257252
_cell_length_b   7.33802842
_cell_length_c   7.29605607
_cell_angle_alpha   60.23159442
_cell_angle_beta   60.16988566
_cell_angle_gamma   59.60169926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr(Be11Cu2)2
_chemical_formula_sum   'Y1 Er1 Be22 Cu4'
_cell_volume   277.95817825
_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
  Y  Y0  1  0.24998766  0.24999835  0.25000562  1.0
  Er  Er1  1  0.75012352  0.74994696  0.74995943  1.0
  Be  Be2  1  0.49999903  0.50000337  0.49999852  1.0
  Be  Be3  1  0.99999675  0.99999887  0.00000139  1.0
  Be  Be4  1  0.28132214  0.93101544  0.71912035  1.0
  Be  Be5  1  0.71906341  0.06859302  0.28130109  1.0
  Be  Be6  1  0.93102913  0.28132498  0.06854639  1.0
  Be  Be7  1  0.06855340  0.71908905  0.93103748  1.0
  Be  Be8  1  0.20254783  0.79715218  0.56129699  1.0
  Be  Be9  1  0.79715005  0.20253847  0.43901509  1.0
  Be  Be10  1  0.43898947  0.56128965  0.79717046  1.0
  Be  Be11  1  0.56130419  0.43902498  0.20252043  1.0
  Be  Be12  1  0.71283167  0.28740075  0.93368923  1.0
  Be  Be13  1  0.28739690  0.71283391  0.06608172  1.0
  Be  Be14  1  0.06612555  0.93369245  0.28729759  1.0
  Be  Be15  1  0.93361383  0.06608090  0.71294724  1.0
  Be  Be16  1  0.56555139  0.20500133  0.79454694  1.0
  Be  Be17  1  0.43489288  0.79456755  0.20499742  1.0
  Be  Be18  1  0.79450754  0.43487867  0.56562388  1.0
  Be  Be19  1  0.20503520  0.56556736  0.43484116  1.0
  Be  Be20  1  0.93832585  0.71226256  0.28797976  1.0
  Be  Be21  1  0.06144132  0.28795961  0.71225572  1.0
  Be  Be22  1  0.28797384  0.06143717  0.93832446  1.0
  Be  Be23  1  0.71225482  0.93833271  0.06144562  1.0
  Cu  Cu24  1  0.80336001  0.55882098  0.19515647  1.0
  Cu  Cu25  1  0.19515827  0.44266052  0.80334334  1.0
  Cu  Cu26  1  0.55880766  0.80337560  0.44267666  1.0
  Cu  Cu27  1  0.44265871  0.19515460  0.55882155  1.0

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