UB2Rh2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025127 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

UB2Rh2C

MP-ID

mp-1025127

Elements

Sites

Density

10.6994

g/cm³

Volume

74.10

Å³

Cell a

5.8008

Cell b

5.8008

Cell c

5.8008

α Angle

141.80

β Angle

141.80

γ Angle

55.13

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 20)

2θ	d (Å)	I	hkl
25.00	3.5613	60.0	(1,0,-1)
34.89	2.5712	29.8	(2,2,-2)
35.28	2.5443	32.7	(2,1,-2)
37.81	2.3796	100.0	(2,0,-1)
47.93	1.8980	27.5	(1,-1,1)
50.46	1.8085	11.0	(3,2,-3)
54.81	1.6750	15.9	(2,-1,-1)
60.64	1.5270	24.4	(3,1,-3)
60.89	1.5214	14.1	(3,0,-2)
64.50	1.4447	22.2	(4,2,-3)
68.48	1.3702	4.1	(4,3,-4)
70.12	1.3421	8.9	(2,-2,0)
72.14	1.3093	8.1	(4,1,-3)
73.69	1.2856	3.7	(4,4,-4)
75.74	1.2559	3.3	(2,-1,-2)
80.77	1.1898	11.0	(4,0,-2)
81.00	1.1871	3.3	(3,0,-3)
82.52	1.1690	21.6	(3,-1,-2)
87.88	1.1110	4.6	(5,2,-4)
89.58	1.0943	2.6	(5,4,-5)

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Energy Properties

Formation Energy/atom

-0.46135

eV/atom

Energy/atom

-25.93709

eV/atom

Energy above Hull

0.0416

eV/atom

Uncorrected Energy

-8.5333

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9562

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026400

μB/Å³

Elastic Properties

K_VRH

216.199

GPa

G_VRH

53.324

GPa

Young's Modulus E

147.819

GPa

Poisson Ratio ν

0.386

Pugh Ratio K/G

4.054

Vickers Hardness Est.

0.981

GPa

Ductility

Brittle

Anisotropy

-2.999

Lame λ

180.650

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.3895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3635

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-2.9990

Homogeneous Poisson ν

0.3860

Debye Temperature

408.8

Sound Velocity

2,522.3

m/s

Homogeneity

0.3860

Related Tasks

Related computation task IDs (5)

aaadmvre aaadymah aaaeuhup aaafahbi aaafsaig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025127

Reference Citation

The crystal structure and related material properties of UB2Rh2C were obtained from the Materials Project database (MP-ID: mp-1025127, 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_UB2Rh2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80080957
_cell_length_b   5.80080957
_cell_length_c   5.80080957
_cell_angle_alpha   141.80179198
_cell_angle_beta   141.80179198
_cell_angle_gamma   55.12747868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UB2Rh2C
_chemical_formula_sum   'U1 B2 Rh2 C1'
_cell_volume   74.10333807
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.64656300  0.64656300  0.00000000  1.0
  B  B2  1  0.35343700  0.35343700  0.00000000  1.0
  Rh  Rh3  1  0.25000000  0.75000000  0.50000000  1.0
  Rh  Rh4  1  0.75000000  0.25000000  0.50000000  1.0
  C  C5  1  0.50000000  0.50000000  0.00000000  1.0

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