YB4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-637 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

YB4

MP-ID

mp-637

Elements

Sites

Density

4.3275

g/cm³

Volume

202.83

Å³

Cell a

4.0190

Cell b

7.1041

Cell c

7.1041

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
22.12	4.0190	41.4	(1,0,0)
25.07	3.5521	27.6	(0,2,0)
28.09	3.1771	67.8	(0,2,1)
28.44	3.1382	4.2	(1,1,1)
33.67	2.6615	53.5	(1,2,0)
35.75	2.5117	9.3	(0,2,2)
36.04	2.4924	100.0	(1,2,1)
40.14	2.2465	12.4	(0,3,1)
42.44	2.1299	15.7	(1,2,2)
45.12	2.0095	16.2	(2,0,0)
46.07	1.9703	2.5	(0,3,2)
46.30	1.9610	18.6	(1,3,1)
48.81	1.8657	1.9	(2,1,1)
51.67	1.7692	2.4	(1,3,2)
52.31	1.7490	13.3	(2,2,0)
53.16	1.7230	29.0	(0,4,1)
53.99	1.6983	21.9	(2,2,1)
54.83	1.6745	11.8	(0,3,3)
58.26	1.5836	27.6	(1,4,1)
58.85	1.5691	2.0	(2,2,2)
59.84	1.5457	12.2	(1,3,3)
61.96	1.4977	3.0	(2,3,1)
66.46	1.4069	1.6	(2,3,2)
70.26	1.3397	1.6	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.65948

eV/atom

Energy/atom

-10.59929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5993

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

1.7677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

177.419

GPa

G_VRH

139.258

GPa

Young's Modulus E

331.137

GPa

Poisson Ratio ν

0.189

Pugh Ratio K/G

1.274

Vickers Hardness Est.

24.046

GPa

Ductility

Ductile

Anisotropy

0.432

Lame λ

84.580

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.800

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.724

Family

Binary Alloy

Matrix Element

B · 0.800

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4320

Homogeneous Poisson ν

0.1890

Debye Temperature

860.1

Sound Velocity

6,255.2

m/s

Homogeneity

0.1890

Related Tasks

Related computation task IDs (5)

aaadnffm aaadrglq aaaemrfk aaaeufvq aaafsdtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637

Reference Citation

The crystal structure and related material properties of YB4 were obtained from the Materials Project database (MP-ID: mp-637, 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_YB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01896140
_cell_length_b   7.10411839
_cell_length_c   7.10411839
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YB4
_chemical_formula_sum   'Y4 B16'
_cell_volume   202.83094578
_cell_formula_units_Z   4
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  -0.00000000  0.68229517  0.18229517  1.0
  Y  Y1  1  -0.00000000  0.81770483  0.68229517  1.0
  Y  Y2  1  -0.00000000  0.18229517  0.31770483  1.0
  Y  Y3  1  -0.00000000  0.31770483  0.81770483  1.0
  B  B4  1  0.50000000  0.46169713  0.32422319  1.0
  B  B5  1  0.50000000  0.53830287  0.67577681  1.0
  B  B6  1  0.50000000  0.32422319  0.53830287  1.0
  B  B7  1  0.50000000  0.67577681  0.46169713  1.0
  B  B8  1  0.20303487  -0.00000000  0.00000000  1.0
  B  B9  1  0.79696513  0.50000000  0.50000000  1.0
  B  B10  1  0.79696513  -0.00000000  0.00000000  1.0
  B  B11  1  0.20303487  0.50000000  0.50000000  1.0
  B  B12  1  0.50000000  0.08716979  0.58716979  1.0
  B  B13  1  0.50000000  0.41283021  0.08716979  1.0
  B  B14  1  0.50000000  0.58716979  0.91283021  1.0
  B  B15  1  0.50000000  0.91283021  0.41283021  1.0
  B  B16  1  0.50000000  0.17577681  0.03830287  1.0
  B  B17  1  0.50000000  0.96169713  0.17577681  1.0
  B  B18  1  0.50000000  0.03830287  0.82422319  1.0
  B  B19  1  0.50000000  0.82422319  0.96169713  1.0

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