YOF

Elasticity Data ELA

MP-ID: mp-10219 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

YOF

MP-ID

mp-10219

Elements

Sites

Density

5.1442

g/cm³

Volume

79.99

Å³

Cell a

3.8323

Cell b

3.8323

Cell c

5.4467

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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 24)

2θ	d (Å)	I	hkl
16.27	5.4467	4.7	(0,0,1)
28.48	3.1342	100.0	(1,0,1)
32.89	2.7233	4.1	(0,0,2)
33.06	2.7098	12.4	(1,1,0)
37.05	2.4261	3.9	(1,1,1)
40.64	2.2199	8.6	(1,0,2)
47.32	1.9209	39.7	(1,1,2)
47.45	1.9161	23.5	(2,0,0)
50.25	1.8156	2.6	(0,0,3)
56.05	1.6407	8.4	(1,0,3)
56.27	1.6348	28.0	(2,1,1)
58.94	1.5671	3.9	(2,0,2)
61.48	1.5083	4.4	(1,1,3)
64.21	1.4505	4.3	(2,1,2)
68.97	1.3617	1.5	(0,0,4)
69.36	1.3549	6.7	(2,2,0)
71.60	1.3179	3.4	(2,0,3)
73.86	1.2831	4.4	(1,0,4)
76.42	1.2463	6.5	(2,1,3)
76.61	1.2437	5.4	(3,0,1)
78.92	1.2131	1.9	(2,2,2)
79.01	1.2119	2.6	(3,1,0)
87.98	1.1100	3.0	(2,0,4)
88.26	1.1072	11.1	(3,1,2)

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Energy Properties

Formation Energy/atom

-4.19619

eV/atom

Energy/atom

-8.65340

eV/atom

Energy above Hull

0.0177

eV/atom

Uncorrected Energy

-14.0056

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

1.4213

Electronic Properties

Metallic

Non-metal

Band Gap

4.945

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

123.796

GPa

G_VRH

47.409

GPa

Young's Modulus E

126.127

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.611

Vickers Hardness Est.

3.219

GPa

Ductility

Brittle

Anisotropy

2.402

Lame λ

92.190

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.4020

Homogeneous Poisson ν

0.3300

Debye Temperature

477.3

Sound Velocity

3,404.2

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (6)

aaabmvwo aaacmxsh aaadsosb aaaegrdq aaaeuiqz aaafbyjw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10219

Reference Citation

The crystal structure and related material properties of YOF were obtained from the Materials Project database (MP-ID: mp-10219, 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_YOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83226895
_cell_length_b   3.83226895
_cell_length_c   5.44665878
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YOF
_chemical_formula_sum   'Y2 O2 F2'
_cell_volume   79.99118480
_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  0.25000000  0.25000000  0.71147552  1.0
  Y  Y1  1  0.75000000  0.75000000  0.28852448  1.0
  O  O2  1  0.75000000  0.25000000  0.50000000  1.0
  O  O3  1  0.25000000  0.75000000  0.50000000  1.0
  F  F4  1  0.25000000  0.75000000  0.00000000  1.0
  F  F5  1  0.75000000  0.25000000  0.00000000  1.0

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