Yb4As2O

Elasticity Data ELA

MP-ID: mp-9799 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Yb4As2O

MP-ID

mp-9799

Elements

Sites

Density

10.0284

g/cm³

Volume

142.07

Å³

Cell a

4.2552

Cell b

4.2552

Cell c

8.4033

α Angle

104.67

β Angle

104.67

γ Angle

90.00

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 24)

2θ	d (Å)	I	hkl
11.28	7.8462	12.1	(0,0,1)
21.64	4.1069	2.4	(1,0,0)
22.67	3.9231	4.8	(0,0,2)
27.01	3.3009	15.6	(1,0,1)
29.69	3.0089	5.6	(1,1,-1)
31.85	2.8094	100.0	(1,1,0)
34.29	2.6154	30.8	(0,0,3)
35.54	2.5258	33.9	(1,0,2)
37.68	2.3875	53.8	(1,1,1)
42.49	2.1276	51.7	(2,0,-1)
44.10	2.0535	1.7	(2,0,0)
45.75	1.9834	3.9	(1,0,3)
48.69	1.8703	2.5	(2,0,1)
51.07	1.7883	5.9	(2,1,0)
55.69	1.6505	30.8	(2,0,2)
55.96	1.6432	17.3	(1,1,3)
56.56	1.6272	17.6	(2,1,1)
57.09	1.6134	3.6	(1,0,4)
58.85	1.5692	2.5	(0,0,5)
61.65	1.5045	17.1	(2,2,-2)
64.20	1.4508	2.8	(2,1,2)
64.63	1.4422	1.1	(2,0,3)
67.29	1.3914	2.5	(1,1,4)
68.55	1.3690	1.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.65519

eV/atom

Energy/atom

-27.58449

eV/atom

Energy above Hull

0.3184

eV/atom

Uncorrected Energy

-27.5845

eV/atom

Volume/atom

20.30

Å³

c/a Ratio

1.9748

Electronic Properties

Metallic

Non-metal

Band Gap

0.958

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

62.732

GPa

G_VRH

42.842

GPa

Young's Modulus E

104.693

GPa

Poisson Ratio ν

0.222

Pugh Ratio K/G

1.464

Vickers Hardness Est.

8.532

GPa

Ductility

Ductile

Anisotropy

0.376

Lame λ

34.171

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3760

Homogeneous Poisson ν

0.2220

Homogeneity

0.2220

Related Tasks

Related computation task IDs (6)

aaabndah aaaenbwy aaaezsqw aaafdgif aaagbmlm aaahbaho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9799

Reference Citation

The crystal structure and related material properties of Yb4As2O were obtained from the Materials Project database (MP-ID: mp-9799, 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_Yb4As2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25523998
_cell_length_b   4.25523998
_cell_length_c   8.40333216
_cell_angle_alpha   104.66622186
_cell_angle_beta   104.66622186
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4As2O
_chemical_formula_sum   'Yb4 As2 O1'
_cell_volume   142.07121336
_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
  Yb  Yb0  1  0.81770608  0.81770608  0.63541217  1.0
  Yb  Yb1  1  0.18229392  0.18229392  0.36458783  1.0
  Yb  Yb2  1  0.00000000  0.50000000  0.00000000  1.0
  Yb  Yb3  1  0.50000000  0.00000000  0.00000000  1.0
  As  As4  1  0.63398202  0.63398202  0.26796404  1.0
  As  As5  1  0.36601798  0.36601798  0.73203596  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0

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