YB2C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9880 · Space group: P4_2/mbc (#135)

Materials Project API

Basic Information

Formula

YB2C

MP-ID

mp-9880

Elements

Sites

Density

4.7187

g/cm³

Volume

344.98

Å³

Cell a

6.7917

Cell b

6.7917

Cell c

7.4788

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mbc

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
18.47	4.8025	2.4	(1,1,0)
23.79	3.7394	39.9	(0,0,2)
26.24	3.3959	61.2	(2,0,0)
29.41	3.0374	66.2	(2,1,0)
30.29	2.9505	6.0	(1,1,2)
35.72	2.5139	81.3	(2,0,2)
37.45	2.4012	11.8	(2,2,0)
38.17	2.3576	100.0	(2,1,2)
42.07	2.1477	6.5	(3,1,0)
44.86	2.0205	24.0	(2,2,2)
48.32	1.8837	5.2	(3,2,0)
48.70	1.8697	19.9	(0,0,4)
48.91	1.8624	13.0	(3,1,2)
54.55	1.6823	5.5	(3,2,2)
55.81	1.6472	35.3	(4,1,0)
56.16	1.6379	14.8	(2,0,4)
57.58	1.6008	13.1	(3,3,0)
57.92	1.5922	19.6	(2,1,4)
61.51	1.5075	33.5	(4,1,2)
63.01	1.4752	5.3	(2,2,4)
63.18	1.4716	10.5	(3,3,2)
66.28	1.4102	3.4	(3,1,4)
69.16	1.3583	2.0	(4,3,0)
71.04	1.3270	3.2	(3,2,4)

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Energy Properties

Formation Energy/atom

-0.51243

eV/atom

Energy/atom

-7.78714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8514

eV/atom

Volume/atom

10.78

Å³

c/a Ratio

1.1012

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

K_VRH

177.470

GPa

G_VRH

137.397

GPa

Young's Modulus E

327.639

GPa

Poisson Ratio ν

0.192

Pugh Ratio K/G

1.292

Vickers Hardness Est.

23.406

GPa

Ductility

Ductile

Anisotropy

0.295

Lame λ

85.872

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3628

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4766

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.474

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

B · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2950

Homogeneous Poisson ν

0.1920

Debye Temperature

802.0

Sound Velocity

5,952.3

m/s

Homogeneity

0.1920

Related Tasks

Related computation task IDs (5)

aaadomvx aaadwagk aaaeqmub aaafbjqq aaafzxry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9880

Reference Citation

The crystal structure and related material properties of YB2C were obtained from the Materials Project database (MP-ID: mp-9880, 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…

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Raw CIF Data

# generated using pymatgen
data_YB2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79171232
_cell_length_b   6.79171232
_cell_length_c   7.47882125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YB2C
_chemical_formula_sum   'Y8 B16 C8'
_cell_volume   344.97825204
_cell_formula_units_Z   8
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  0.30922071  0.80922071  0.75000000  1.0
  Y  Y1  1  0.19077929  0.30922071  0.25000000  1.0
  Y  Y2  1  0.80922071  0.69077929  0.25000000  1.0
  Y  Y3  1  0.69077929  0.19077929  0.75000000  1.0
  Y  Y4  1  0.69077929  0.19077929  0.25000000  1.0
  Y  Y5  1  0.80922071  0.69077929  0.75000000  1.0
  Y  Y6  1  0.19077929  0.30922071  0.75000000  1.0
  Y  Y7  1  0.30922071  0.80922071  0.25000000  1.0
  B  B8  1  0.15136556  0.03431296  0.00000000  1.0
  B  B9  1  0.53431296  0.65136556  0.50000000  1.0
  B  B10  1  0.84863444  0.96568704  -0.00000000  1.0
  B  B11  1  0.34863444  0.53431296  0.00000000  1.0
  B  B12  1  0.65136556  0.46568704  -0.00000000  1.0
  B  B13  1  0.03431296  0.84863444  0.50000000  1.0
  B  B14  1  0.96568704  0.15136556  0.50000000  1.0
  B  B15  1  0.46568704  0.34863444  0.50000000  1.0
  B  B16  1  0.09745118  0.59478906  0.00000000  1.0
  B  B17  1  0.40521094  0.09745118  0.50000000  1.0
  B  B18  1  0.59478906  0.90254882  0.50000000  1.0
  B  B19  1  0.59745118  0.90521094  -0.00000000  1.0
  B  B20  1  0.40254882  0.09478906  0.00000000  1.0
  B  B21  1  0.90254882  0.40521094  -0.00000000  1.0
  B  B22  1  0.09478906  0.59745118  0.50000000  1.0
  B  B23  1  0.90521094  0.40254882  0.50000000  1.0
  C  C24  1  0.17737003  0.04075549  0.50000000  1.0
  C  C25  1  0.67737003  0.45924451  0.50000000  1.0
  C  C26  1  0.32262997  0.54075549  0.50000000  1.0
  C  C27  1  0.95924451  0.17737003  0.00000000  1.0
  C  C28  1  0.04075549  0.82262997  -0.00000000  1.0
  C  C29  1  0.54075549  0.67737003  0.00000000  1.0
  C  C30  1  0.82262997  0.95924451  0.50000000  1.0
  C  C31  1  0.45924451  0.32262997  -0.00000000  1.0

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