Y4Lu(GeB4)2

High-Entropy Materials HEA

MP-ID: mp-3292658 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Y4Lu(GeB4)2

MP-ID

mp-3292658

Elements

Sites

Density

5.9979

g/cm³

Volume

422.12

Å³

Cell a

7.2280

Cell b

7.2280

Cell c

8.0798

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

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
10.95	8.0798	54.3	(0,0,1)
17.35	5.1110	3.1	(1,1,0)
20.56	4.3194	12.6	(1,1,1)
27.03	3.2990	32.0	(2,0,1)
27.60	3.2325	14.8	(2,1,0)
28.16	3.1694	16.8	(1,1,2)
29.77	3.0012	23.3	(2,1,1)
33.26	2.6935	79.3	(2,0,2)
33.27	2.6933	26.3	(0,0,3)
35.12	2.5555	22.2	(2,2,0)
35.57	2.5240	100.0	(2,1,2)
36.89	2.4365	8.5	(2,2,1)
37.76	2.3827	1.9	(1,1,3)
39.42	2.2857	48.3	(3,1,0)
41.04	2.1994	26.1	(3,1,1)
41.83	2.1596	1.4	(2,0,3)
44.87	2.0200	21.4	(0,0,4)
45.23	2.0047	7.3	(3,2,0)
45.60	1.9894	3.5	(3,1,2)
46.68	1.9457	3.6	(3,2,1)
49.15	1.8538	11.8	(2,2,3)
52.18	1.7531	16.2	(4,1,0)
52.51	1.7427	29.7	(3,1,3)
53.49	1.7130	1.6	(2,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.79876

eV/atom

Energy/atom

-14.52203

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5220

eV/atom

Volume/atom

14.07

Å³

c/a Ratio

1.1179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.533

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

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.6965

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3793

smaller = more stable mixing

VEC

3.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfius

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292658

Reference Citation

The crystal structure and related material properties of Y4Lu(GeB4)2 were obtained from the Materials Project database (MP-ID: mp-3292658, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y4Lu(GeB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22801844
_cell_length_b   7.22801844
_cell_length_c   8.07981054
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Lu(GeB4)2
_chemical_formula_sum   'Y8 Lu2 Ge4 B16'
_cell_volume   422.12364678
_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
  Y  Y0  1  0.68059503  0.18059503  0.22316156  1.0
  Y  Y1  1  0.31940497  0.81940497  0.77683844  1.0
  Y  Y2  1  0.31940497  0.81940497  0.22316156  1.0
  Y  Y3  1  0.81940497  0.68059503  0.22316156  1.0
  Y  Y4  1  0.81940497  0.68059503  0.77683844  1.0
  Y  Y5  1  0.68059503  0.18059503  0.77683844  1.0
  Y  Y6  1  0.18059503  0.31940497  0.77683844  1.0
  Y  Y7  1  0.18059503  0.31940497  0.22316156  1.0
  Lu  Lu8  1  0.00000000  0.00000000  0.50000000  1.0
  Lu  Lu9  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge10  1  0.12092928  0.62092928  0.50000000  1.0
  Ge  Ge11  1  0.87907072  0.37907072  0.50000000  1.0
  Ge  Ge12  1  0.37907072  0.12092928  0.50000000  1.0
  Ge  Ge13  1  0.62092928  0.87907072  0.50000000  1.0
  B  B14  1  0.17157014  0.03959526  0.00000000  1.0
  B  B15  1  0.82842986  0.96040474  0.00000000  1.0
  B  B16  1  0.96040474  0.17157014  0.00000000  1.0
  B  B17  1  0.32842986  0.53959526  0.00000000  1.0
  B  B18  1  0.03959526  0.82842986  0.00000000  1.0
  B  B19  1  0.67157014  0.46040474  0.00000000  1.0
  B  B20  1  0.53959526  0.67157014  0.00000000  1.0
  B  B21  1  0.46040474  0.32842986  0.00000000  1.0
  B  B22  1  0.09140974  0.59140974  0.00000000  1.0
  B  B23  1  0.90859026  0.40859026  0.00000000  1.0
  B  B24  1  0.40859026  0.09140974  0.00000000  1.0
  B  B25  1  0.59140974  0.90859026  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16280547  1.0
  B  B27  1  0.00000000  0.00000000  0.83719453  1.0
  B  B28  1  0.50000000  0.50000000  0.83719453  1.0
  B  B29  1  0.50000000  0.50000000  0.16280547  1.0

Get direct link