YbCe2SmH11

High-Entropy Materials HEA

MP-ID: mp-3251561 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbCe2SmH11

MP-ID

mp-3251561

Elements

Sites

Density

6.5881

g/cm³

Volume

154.94

Å³

Cell a

6.6243

Cell b

6.6243

Cell c

6.6243

α Angle

133.23

β Angle

131.79

γ Angle

69.44

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
28.80	3.1002	100.0	(2,0,-1)
28.80	3.1002	33.3	(1,1,-2)
32.90	2.7225	22.8	(2,2,-2)
33.11	2.7057	23.1	(1,-1,1)
34.10	2.6293	21.4	(1,-1,-1)
47.37	1.9191	8.8	(3,1,-1)
47.37	1.9191	8.8	(1,3,-3)
48.11	1.8913	16.8	(1,3,-1)
48.26	1.8856	8.6	(2,-2,0)
48.26	1.8856	8.6	(0,0,2)
56.25	1.6354	9.7	(3,3,-2)
56.25	1.6354	4.8	(2,4,-3)
56.25	1.6354	4.8	(3,3,-4)
56.52	1.6281	5.1	(3,-1,0)
56.52	1.6281	5.1	(2,0,1)
56.52	1.6281	10.2	(1,-3,2)
57.83	1.5945	19.0	(3,-1,-2)
59.65	1.5501	8.4	(4,0,-2)
59.65	1.5501	4.2	(0,4,-2)
59.65	1.5501	4.2	(2,2,-4)
68.99	1.3612	2.5	(4,4,-4)
69.48	1.3528	2.8	(2,-2,2)
71.80	1.3147	2.6	(2,-2,-2)
76.65	1.2431	3.9	(5,1,-2)

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Energy Properties

Formation Energy/atom

-0.66562

eV/atom

Energy/atom

-11.72894

eV/atom

Energy above Hull

0.0133

eV/atom

Uncorrected Energy

-11.7289

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7817

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017950

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.007%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4745

smaller = more stable mixing

VEC

2.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251561

Reference Citation

The crystal structure and related material properties of YbCe2SmH11 were obtained from the Materials Project database (MP-ID: mp-3251561, 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_YbCe2SmH11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62431205
_cell_length_b   6.62431079
_cell_length_c   6.62431030
_cell_angle_alpha   133.22864321
_cell_angle_beta   131.78602710
_cell_angle_gamma   69.43546687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe2SmH11
_chemical_formula_sum   'Yb1 Ce2 Sm1 H11'
_cell_volume   154.94173326
_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  0.26042856  0.26042856  1.00000000  1.0
  Ce  Ce2  1  0.73957144  0.73957144  0.00000000  1.0
  Sm  Sm3  1  0.50000000  0.00000000  0.50000000  1.0
  H  H4  1  0.65273500  0.11533813  0.00233969  1.0
  H  H5  1  0.34726500  0.34960469  0.46260213  1.0
  H  H6  1  0.11299844  0.65039531  0.99766031  1.0
  H  H7  1  0.88700156  0.88466187  0.53739787  1.0
  H  H8  1  0.88700156  0.34960469  0.00233969  1.0
  H  H9  1  0.65273500  0.65039531  0.53739787  1.0
  H  H10  1  0.34726500  0.88466187  0.99766031  1.0
  H  H11  1  0.11299844  0.11533813  0.46260213  1.0
  H  H12  1  0.74142684  0.24142684  0.50000000  1.0
  H  H13  1  0.50000000  0.50000000  0.00000000  1.0
  H  H14  1  0.25857316  0.75857316  0.50000000  1.0

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