Y9Er(GeB4)4

High-Entropy Materials HEA

MP-ID: mp-3294549 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Y9Er(GeB4)4

MP-ID

mp-3294549

Elements

Sites

Density

5.5544

g/cm³

Volume

427.79

Å³

Cell a

7.2498

Cell b

7.2498

Cell c

8.1392

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

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
10.87	8.1392	30.4	(0,0,1)
12.21	7.2498	3.5	(1,0,0)
16.37	5.4136	3.6	(1,0,1)
20.47	4.3377	3.2	(1,1,1)
24.56	3.6249	2.3	(2,0,0)
25.09	3.5487	1.4	(1,0,2)
26.93	3.3114	20.3	(2,0,1)
27.51	3.2422	15.8	(2,1,0)
27.99	3.1874	8.2	(1,1,2)
29.66	3.0120	25.3	(2,1,1)
33.02	2.7131	22.6	(0,0,3)
33.09	2.7068	63.4	(2,0,2)
35.01	2.5632	16.5	(2,2,0)
35.40	2.5358	100.0	(2,1,2)
36.76	2.4448	4.1	(2,2,1)
39.30	2.2926	37.6	(3,1,0)
40.90	2.2067	15.9	(3,1,1)
43.49	2.0807	1.1	(2,1,3)
44.53	2.0348	18.1	(0,0,4)
45.09	2.0107	7.8	(3,2,0)
46.52	1.9521	4.3	(3,2,1)
48.88	1.8632	8.4	(2,2,3)
50.64	1.8027	1.3	(3,2,2)
52.01	1.7583	16.7	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.78457

eV/atom

Energy/atom

-13.77715

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7772

eV/atom

Volume/atom

14.26

Å³

c/a Ratio

1.1227

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9665

J/mol·K

Ω Parameter

0.5886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3829

smaller = more stable mixing

VEC

3.433

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294549

Reference Citation

The crystal structure and related material properties of Y9Er(GeB4)4 were obtained from the Materials Project database (MP-ID: mp-3294549, 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_Y9Er(GeB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24979990
_cell_length_b   7.24979990
_cell_length_c   8.13921141
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y9Er(GeB4)4
_chemical_formula_sum   'Y9 Er1 Ge4 B16'
_cell_volume   427.79368511
_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  0.68081074  0.18054414  0.22173249  1.0
  Y  Y1  1  0.31918926  0.81945586  0.77826751  1.0
  Y  Y2  1  0.31918926  0.81945586  0.22173249  1.0
  Y  Y3  1  0.81945586  0.68081074  0.22173249  1.0
  Y  Y4  1  0.81945586  0.68081074  0.77826751  1.0
  Y  Y5  1  0.68081074  0.18054414  0.77826751  1.0
  Y  Y6  1  0.18054414  0.31918926  0.77826751  1.0
  Y  Y7  1  0.18054414  0.31918926  0.22173249  1.0
  Y  Y8  1  0.50000000  0.50000000  0.50000000  1.0
  Er  Er9  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge10  1  0.11823280  0.62158652  0.50000000  1.0
  Ge  Ge11  1  0.88176720  0.37841348  0.50000000  1.0
  Ge  Ge12  1  0.37841348  0.11823280  0.50000000  1.0
  Ge  Ge13  1  0.62158652  0.88176720  0.50000000  1.0
  B  B14  1  0.17147171  0.03950627  0.00000000  1.0
  B  B15  1  0.82852829  0.96049373  0.00000000  1.0
  B  B16  1  0.96049373  0.17147171  0.00000000  1.0
  B  B17  1  0.32853841  0.53957660  0.00000000  1.0
  B  B18  1  0.03950627  0.82852829  0.00000000  1.0
  B  B19  1  0.67146159  0.46042340  0.00000000  1.0
  B  B20  1  0.53957660  0.67146159  0.00000000  1.0
  B  B21  1  0.46042340  0.32853841  0.00000000  1.0
  B  B22  1  0.09147000  0.59147054  0.00000000  1.0
  B  B23  1  0.90853000  0.40852946  0.00000000  1.0
  B  B24  1  0.40852946  0.09147000  0.00000000  1.0
  B  B25  1  0.59147054  0.90853000  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16141477  1.0
  B  B27  1  0.00000000  0.00000000  0.83858523  1.0
  B  B28  1  0.50000000  0.50000000  0.83882819  1.0
  B  B29  1  0.50000000  0.50000000  0.16117181  1.0

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