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YbCe2SmH11

High-Entropy Materials HEA

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

Basic Information

Formula
YbCe2SmH11
MP-ID
mp-3251561
Elements
4
Sites
15
Density
6.5881
g/cm³
Volume
154.94
ų
Cell a
6.6243
Å
Cell b
6.6243
Å
Cell c
6.6243
Å
α Angle
133.23
°
β Angle
131.79
°
γ Angle
69.44
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.7817
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.017950
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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