YbHO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-625103 · Space group: P-42_1m (#113)

Materials Project API

Basic Information

Formula

YbHO2

MP-ID

mp-625103

Elements

Sites

Density

8.7965

g/cm³

Volume

155.58

Å³

Cell a

5.4257

Cell b

5.4257

Cell c

5.2851

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42_1m

Point Group

-42m

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
16.78	5.2851	12.6	(0,0,1)
23.50	3.7859	7.6	(1,0,1)
28.75	3.1048	100.0	(1,1,1)
33.02	2.7129	37.9	(2,0,0)
33.92	2.6425	11.4	(0,0,2)
37.05	2.4265	6.9	(2,1,0)
37.26	2.4135	1.5	(2,0,1)
40.93	2.2052	7.9	(2,1,1)
41.49	2.1763	21.4	(1,1,2)
47.39	1.9183	16.7	(2,2,0)
48.07	1.8929	21.2	(2,0,2)
50.62	1.8032	3.2	(2,2,1)
51.10	1.7873	6.9	(2,1,2)
51.90	1.7617	3.7	(0,0,3)
53.56	1.7112	8.9	(3,0,1)
56.38	1.6319	24.3	(3,1,1)
57.57	1.6010	7.7	(1,1,3)
59.55	1.5524	7.4	(2,2,2)
61.63	1.5048	1.5	(3,2,0)
62.20	1.4925	1.4	(3,0,2)
62.90	1.4775	8.7	(2,0,3)
64.37	1.4473	7.3	(3,2,1)
64.79	1.4390	6.8	(3,1,2)
65.47	1.4256	2.9	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.96315

eV/atom

Energy/atom

-15.94554

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9455

eV/atom

Volume/atom

9.72

Å³

c/a Ratio

0.9741

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

0.429

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaabxnhp aaaduxlk aaahazul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-625103

Reference Citation

The crystal structure and related material properties of YbHO2 were obtained from the Materials Project database (MP-ID: mp-625103, 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_YbHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42570347
_cell_length_b   5.42570347
_cell_length_c   5.28508558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHO2
_chemical_formula_sum   'Yb4 H4 O8'
_cell_volume   155.58371378
_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
  Yb  Yb0  1  0.28163430  0.78163430  0.69972270  1.0
  Yb  Yb1  1  0.21836570  0.28163430  0.30027730  1.0
  Yb  Yb2  1  0.71836570  0.21836570  0.69972270  1.0
  Yb  Yb3  1  0.78163430  0.71836570  0.30027730  1.0
  H  H4  1  0.28744708  0.78744708  0.19381391  1.0
  H  H5  1  0.21255292  0.28744708  0.80618609  1.0
  H  H6  1  0.71255292  0.21255292  0.19381391  1.0
  H  H7  1  0.78744708  0.71255292  0.80618609  1.0
  O  O8  1  0.00000000  0.50000000  0.59426121  1.0
  O  O9  1  0.50000000  0.00000000  0.40573879  1.0
  O  O10  1  0.00000000  0.00000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0
  O  O12  1  0.17690803  0.67690803  0.10159233  1.0
  O  O13  1  0.32309197  0.17690803  0.89840767  1.0
  O  O14  1  0.82309197  0.32309197  0.10159233  1.0
  O  O15  1  0.67690803  0.82309197  0.89840767  1.0

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