Y4Tm(SiB4)2

High-Entropy Materials HEA

MP-ID: mp-3296291 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Y4Tm(SiB4)2

MP-ID

mp-3296291

Elements

Sites

Density

5.2717

g/cm³

Volume

420.33

Å³

Cell a

7.2213

Cell b

7.2213

Cell c

8.0606

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
10.98	8.0606	18.4	(0,0,1)
17.37	5.1062	12.8	(1,1,0)
20.59	4.3135	34.0	(1,1,1)
22.06	4.0303	2.4	(0,0,2)
27.06	3.2952	37.5	(2,0,1)
27.62	3.2295	41.0	(2,1,0)
28.21	3.1636	35.0	(1,1,2)
29.80	2.9978	7.1	(2,1,1)
33.32	2.6893	100.0	(2,0,2)
33.35	2.6869	19.5	(0,0,3)
35.15	2.5531	27.9	(2,2,0)
35.62	2.5202	85.3	(2,1,2)
36.93	2.4339	10.5	(2,2,1)
37.84	2.3778	6.3	(1,1,3)
39.46	2.2836	46.6	(3,1,0)
41.08	2.1971	19.9	(3,1,1)
41.91	2.1555	1.8	(2,0,3)
43.83	2.0655	4.2	(2,1,3)
44.98	2.0152	20.3	(0,0,4)
45.28	2.0028	3.9	(3,2,0)
48.57	1.8745	1.4	(1,1,4)
49.23	1.8508	14.1	(2,2,3)
51.90	1.7617	2.7	(4,0,1)
52.23	1.7514	20.7	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.75923

eV/atom

Energy/atom

-13.60549

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6055

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

1.1162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

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

0.667

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

0.6764

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3734

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296291

Reference Citation

The crystal structure and related material properties of Y4Tm(SiB4)2 were obtained from the Materials Project database (MP-ID: mp-3296291, 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_Y4Tm(SiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22127558
_cell_length_b   7.22127558
_cell_length_c   8.06060258
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Tm(SiB4)2
_chemical_formula_sum   'Y8 Tm2 Si4 B16'
_cell_volume   420.33480027
_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  0.68090557  0.18090557  0.22516629  1.0
  Y  Y1  1  0.31909443  0.81909443  0.77483371  1.0
  Y  Y2  1  0.31909443  0.81909443  0.22516629  1.0
  Y  Y3  1  0.81909443  0.68090557  0.22516629  1.0
  Y  Y4  1  0.81909443  0.68090557  0.77483371  1.0
  Y  Y5  1  0.68090557  0.18090557  0.77483371  1.0
  Y  Y6  1  0.18090557  0.31909443  0.77483371  1.0
  Y  Y7  1  0.18090557  0.31909443  0.22516629  1.0
  Tm  Tm8  1  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.11566648  0.61566648  0.50000000  1.0
  Si  Si11  1  0.88433352  0.38433352  0.50000000  1.0
  Si  Si12  1  0.38433352  0.11566648  0.50000000  1.0
  Si  Si13  1  0.61566648  0.88433352  0.50000000  1.0
  B  B14  1  0.17184359  0.03930693  0.00000000  1.0
  B  B15  1  0.82815641  0.96069307  0.00000000  1.0
  B  B16  1  0.96069307  0.17184359  0.00000000  1.0
  B  B17  1  0.32815641  0.53930693  0.00000000  1.0
  B  B18  1  0.03930693  0.82815641  0.00000000  1.0
  B  B19  1  0.67184359  0.46069307  0.00000000  1.0
  B  B20  1  0.53930693  0.67184359  0.00000000  1.0
  B  B21  1  0.46069307  0.32815641  0.00000000  1.0
  B  B22  1  0.09099143  0.59099143  0.00000000  1.0
  B  B23  1  0.90900857  0.40900857  0.00000000  1.0
  B  B24  1  0.40900857  0.09099143  0.00000000  1.0
  B  B25  1  0.59099143  0.90900857  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16262454  1.0
  B  B27  1  0.00000000  0.00000000  0.83737546  1.0
  B  B28  1  0.50000000  0.50000000  0.83737546  1.0
  B  B29  1  0.50000000  0.50000000  0.16262454  1.0

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