YbHO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-632348 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

YbHO2

MP-ID

mp-632348

Elements

Sites

Density

8.3760

g/cm³

Volume

81.70

Å³

Cell a

3.5300

Cell b

4.2243

Cell c

5.8074

α Angle

109.37

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
16.18	5.4787	35.6	(0,0,1)
22.31	3.9851	28.6	(0,1,0)
22.83	3.8954	46.0	(0,1,-1)
30.12	2.9674	100.0	(1,0,1)
31.85	2.8098	50.8	(0,1,1)
32.69	2.7394	15.2	(0,0,2)
32.97	2.7170	33.3	(0,1,-2)
33.93	2.6424	38.8	(1,1,0)
34.28	2.6158	52.8	(1,1,-1)
41.74	2.1642	33.8	(1,0,2)
41.96	2.1531	8.7	(1,1,-2)
42.84	2.1109	23.1	(0,2,-1)
45.52	1.9926	8.7	(0,2,0)
46.63	1.9477	2.7	(0,2,-2)
49.94	1.8262	12.1	(0,0,3)
51.80	1.7650	18.3	(2,0,0)
52.75	1.7352	19.7	(1,2,0)
53.19	1.7220	28.7	(1,1,2)
53.75	1.7054	26.7	(1,2,-2)
53.93	1.7002	4.5	(0,2,1)
54.43	1.6857	23.3	(1,1,-3)
54.63	1.6800	3.2	(2,0,1)
55.88	1.6453	6.5	(0,2,-3)
56.76	1.6220	3.5	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.96114

eV/atom

Energy/atom

-15.94353

eV/atom

Energy above Hull

0.0020

eV/atom

Uncorrected Energy

-15.9435

eV/atom

Volume/atom

10.21

Å³

c/a Ratio

1.6452

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

70.849%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9758

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.427

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadmlko aaaeuhtg aaaezyfn aaafdiyj aaahaztw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632348

Reference Citation

The crystal structure and related material properties of YbHO2 were obtained from the Materials Project database (MP-ID: mp-632348, 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_YbHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53004255
_cell_length_b   4.22424580
_cell_length_c   5.80744257
_cell_angle_alpha   109.36976444
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHO2
_chemical_formula_sum   'Yb2 H2 O4'
_cell_volume   81.69752680
_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
  Yb  Yb0  1  0.25000000  0.33328583  0.18861969  1.0
  Yb  Yb1  1  0.75000000  0.66671417  0.81138031  1.0
  H  H2  1  0.25000000  0.98584669  0.58353922  1.0
  H  H3  1  0.75000000  0.01415331  0.41646078  1.0
  O  O4  1  0.25000000  0.76744445  0.05352398  1.0
  O  O5  1  0.75000000  0.23255555  0.94647602  1.0
  O  O6  1  0.25000000  0.74942652  0.56232227  1.0
  O  O7  1  0.75000000  0.25057348  0.43767773  1.0

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