YbGd3H10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248032 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

YbGd3H10

MP-ID

mp-3248032

Elements

Sites

Density

7.5654

g/cm³

Volume

143.74

Å³

Cell a

6.4037

Cell b

6.4027

Cell c

6.4032

α Angle

131.82

β Angle

131.40

γ Angle

70.85

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
18.99	4.6741	1.1	(1,0,-1)
18.99	4.6736	1.1	(0,1,0)
29.53	3.0246	100.0	(2,0,-1)
29.54	3.0243	100.0	(1,1,-2)
29.54	3.0241	100.0	(1,1,0)
29.54	3.0241	100.0	(0,2,-1)
30.80	2.9032	1.6	(2,1,-1)
30.80	2.9030	1.6	(1,2,-2)
34.03	2.6349	68.7	(1,-1,1)
34.31	2.6137	67.2	(1,-1,-1)
34.37	2.6089	63.4	(2,2,-2)
46.87	1.9385	1.3	(3,2,-3)
46.87	1.9383	1.3	(2,3,-2)
49.09	1.8557	26.0	(2,-2,0)
49.10	1.8556	26.0	(0,0,2)
49.14	1.8540	24.7	(3,1,-1)
49.15	1.8538	24.7	(1,3,-3)
49.35	1.8466	24.4	(3,1,-3)
49.36	1.8464	24.4	(1,3,-1)
58.15	1.5864	15.0	(3,-1,0)
58.16	1.5863	15.0	(2,0,1)
58.16	1.5863	15.0	(1,-3,2)
58.16	1.5862	15.0	(0,2,-3)
58.53	1.5771	14.7	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.68725

eV/atom

Energy/atom

-15.06379

eV/atom

Energy above Hull

0.0278

eV/atom

Uncorrected Energy

-15.0638

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.3237

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.148350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

100.781%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4636

smaller = more stable mixing

VEC

2.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

H-rich Multi-Component

Matrix Element

H · 0.714

Related Tasks

Related computation task IDs (1)

aaahcuui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248032

Reference Citation

The crystal structure and related material properties of YbGd3H10 were obtained from the Materials Project database (MP-ID: mp-3248032, 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_YbGd3H10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40366800
_cell_length_b   6.40273010
_cell_length_c   6.40321437
_cell_angle_alpha   131.81557616
_cell_angle_beta   131.40439137
_cell_angle_gamma   70.84914770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbGd3H10
_chemical_formula_sum   'Yb1 Gd3 H10'
_cell_volume   143.73853690
_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  0.50811907  0.00804954  0.49996043  1.0
  Gd  Gd1  1  0.23996736  0.24004890  0.00008875  1.0
  Gd  Gd2  1  0.99098710  0.49108402  0.49997782  1.0
  Gd  Gd3  1  0.75846650  0.75849266  0.00005164  1.0
  H  H4  1  0.60016540  0.62080250  0.47357933  1.0
  H  H5  1  0.14730825  0.12667382  0.52648704  1.0
  H  H6  1  0.60011911  0.12661018  0.97933238  1.0
  H  H7  1  0.14726918  0.62078757  0.02058595  1.0
  H  H8  1  0.37380669  0.40360915  0.52523773  1.0
  H  H9  1  0.87837155  0.84870046  0.47483792  1.0
  H  H10  1  0.87835784  0.40349137  0.02965511  1.0
  H  H11  1  0.37389826  0.84855472  0.97024541  1.0
  H  H12  1  0.75390232  0.25388470  0.49998736  1.0
  H  H13  1  0.99926038  0.99920541  0.99997316  1.0

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