YbCe2YH11

High-Entropy Materials HEA

MP-ID: mp-3292981 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbCe2YH11

MP-ID

mp-3292981

Elements

Sites

Density

6.0667

g/cm³

Volume

151.44

Å³

Cell a

6.5881

Cell b

6.5881

Cell c

6.5881

α Angle

132.91

β Angle

132.54

γ Angle

69.08

Space Group

Immm

Point Group

mmm

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
18.63	4.7640	3.4	(1,0,0)
18.74	4.7357	9.3	(0,1,0)
29.02	3.0769	100.0	(1,1,0)
29.02	3.0769	100.0	(0,2,-1)
29.90	2.9884	2.8	(2,1,-1)
29.90	2.9884	2.8	(1,2,-2)
33.01	2.7134	34.4	(2,2,-2)
33.81	2.6510	33.4	(1,-1,1)
34.07	2.6316	32.8	(1,-1,-1)
38.93	2.3132	1.6	(1,0,1)
38.93	2.3132	1.6	(1,-2,1)
39.11	2.3035	1.2	(0,1,1)
45.18	2.0067	3.1	(2,3,-2)
45.95	1.9750	2.7	(3,0,-2)
47.98	1.8962	12.9	(3,1,-1)
47.98	1.8962	12.9	(1,3,-3)
48.17	1.8891	25.5	(1,3,-1)
48.76	1.8676	25.4	(0,0,2)
56.53	1.6281	14.3	(3,3,-2)
56.53	1.6281	14.3	(2,4,-3)
57.58	1.6009	14.6	(2,0,1)
57.58	1.6009	14.6	(1,-3,2)
57.61	1.6000	1.5	(3,2,-1)
57.61	1.6000	1.5	(1,4,-3)

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Energy Properties

Formation Energy/atom

-0.66867

eV/atom

Energy/atom

-11.10404

eV/atom

Energy above Hull

0.0176

eV/atom

Uncorrected Energy

-11.1040

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8257

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.733

Element Family

Alkali-AlkEarth

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8572

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1265

J/mol·K

Ω Parameter

6.8739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

103.694%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4694

smaller = more stable mixing

VEC

2.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.358

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292981

Reference Citation

The crystal structure and related material properties of YbCe2YH11 were obtained from the Materials Project database (MP-ID: mp-3292981, 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_YbCe2YH11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58808471
_cell_length_b   6.58808312
_cell_length_c   6.58808287
_cell_angle_alpha   132.91342046
_cell_angle_beta   132.54355447
_cell_angle_gamma   69.08129216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe2YH11
_chemical_formula_sum   'Yb1 Ce2 Y1 H11'
_cell_volume   151.43605562
_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  0.00000000  0.50000000  0.50000000  1.0
  Ce  Ce1  1  0.26039743  0.26039743  1.00000000  1.0
  Ce  Ce2  1  0.73960257  0.73960257  0.00000000  1.0
  Y  Y3  1  0.50000000  0.00000000  0.50000000  1.0
  H  H4  1  0.64898843  0.11189583  0.99136915  1.0
  H  H5  1  0.35101157  0.34238071  0.46290639  1.0
  H  H6  1  0.12052668  0.65761929  0.00863085  1.0
  H  H7  1  0.87947332  0.88810417  0.53709361  1.0
  H  H8  1  0.87947332  0.34238071  0.99136915  1.0
  H  H9  1  0.64898843  0.65761929  0.53709361  1.0
  H  H10  1  0.35101157  0.88810417  0.00863085  1.0
  H  H11  1  0.12052668  0.11189583  0.46290639  1.0
  H  H12  1  0.74940408  0.24940408  0.50000000  1.0
  H  H13  1  0.50000000  0.50000000  0.00000000  1.0
  H  H14  1  0.25059592  0.75059592  0.50000000  1.0

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