TbBeRu2C

High-Entropy Materials HEA

MP-ID: mp-3247871 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbBeRu2C

MP-ID

mp-3247871

Elements

Sites

Density

9.0262

g/cm³

Volume

140.58

Å³

Cell a

5.6207

Cell b

5.6207

Cell c

7.0186

α Angle

90.00

β Angle

90.00

γ Angle

140.65

Space Group

Cmcm

Point Group

mmm

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
16.75	5.2926	1.0	(1,-1,0)
21.02	4.2258	1.5	(1,-1,1)
24.99	3.5636	4.3	(1,0,0)
28.08	3.1775	36.6	(1,0,1)
30.57	2.9248	58.3	(1,-1,2)
34.76	2.5808	43.9	(1,-2,0)
34.76	2.5808	43.9	(2,-1,0)
35.92	2.5004	100.0	(1,0,2)
36.28	2.4762	40.5	(2,-2,1)
37.12	2.4222	21.7	(2,-1,1)
42.23	2.1398	31.3	(1,-1,3)
42.80	2.1129	7.7	(2,-2,2)
43.53	2.0791	1.7	(2,-1,2)
46.43	1.9557	13.3	(1,0,3)
48.08	1.8923	28.4	(1,1,0)
49.32	1.8476	2.5	(2,-3,0)
49.32	1.8476	2.5	(3,-2,0)
51.12	1.7868	3.1	(2,-3,1)
51.12	1.7868	3.1	(3,-2,1)
51.82	1.7642	5.4	(3,-3,0)
52.13	1.7547	6.1	(0,0,4)
52.82	1.7333	6.4	(1,-2,3)
52.82	1.7333	6.4	(2,-1,3)
53.56	1.7110	5.3	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.41923

eV/atom

Energy/atom

-19.69137

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6914

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.2487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.8551

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5193

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247871

Reference Citation

The crystal structure and related material properties of TbBeRu2C were obtained from the Materials Project database (MP-ID: mp-3247871, 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_TbBeRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62073408
_cell_length_b   5.62073467
_cell_length_c   7.01862281
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.65310672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbBeRu2C
_chemical_formula_sum   'Tb2 Be2 Ru4 C2'
_cell_volume   140.58431768
_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
  Tb  Tb0  1  0.54471031  0.45528969  0.25000000  1.0
  Tb  Tb1  1  0.45528969  0.54471031  0.75000000  1.0
  Be  Be2  1  0.27096601  0.72903399  0.25000000  1.0
  Be  Be3  1  0.72903399  0.27096601  0.75000000  1.0
  Ru  Ru4  1  0.82678872  0.17321128  0.05778033  1.0
  Ru  Ru5  1  0.17321128  0.82678872  0.94221967  1.0
  Ru  Ru6  1  0.17321128  0.82678872  0.55778033  1.0
  Ru  Ru7  1  0.82678872  0.17321128  0.44221967  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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