YbCe2GdH11

High-Entropy Materials HEA

MP-ID: mp-3251880 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbCe2GdH11

MP-ID

mp-3251880

Elements

Sites

Density

6.7322

g/cm³

Volume

153.32

Å³

Cell a

6.5872

Cell b

6.5872

Cell c

6.5872

α Angle

132.68

β Angle

131.93

γ Angle

69.75

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
28.90	3.0899	100.0	(2,0,-1)
33.16	2.7020	16.9	(2,2,-2)
33.40	2.6832	17.1	(1,-1,1)
33.91	2.6436	16.4	(1,-1,-1)
47.77	1.9039	6.5	(3,1,-1)
47.77	1.9039	6.5	(1,3,-3)
48.16	1.8896	12.7	(3,1,-3)
48.33	1.8831	6.5	(2,-2,0)
48.33	1.8831	6.5	(0,0,2)
56.64	1.6250	7.2	(4,2,-3)
56.64	1.6250	7.2	(2,4,-3)
56.96	1.6168	7.5	(3,-1,0)
56.96	1.6168	7.5	(1,-3,2)
57.63	1.5994	14.5	(3,-1,-2)
59.87	1.5449	6.3	(4,0,-2)
59.87	1.5449	6.3	(0,4,-2)
69.59	1.3510	1.9	(4,4,-4)
70.15	1.3416	2.1	(2,-2,2)
71.36	1.3218	2.0	(2,-2,-2)
77.31	1.2342	2.9	(5,1,-2)
77.31	1.2342	2.9	(1,5,-4)
77.89	1.2264	2.8	(5,1,-4)
77.89	1.2264	2.8	(1,5,-2)
78.16	1.2229	3.0	(4,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.65993

eV/atom

Energy/atom

-12.63419

eV/atom

Energy above Hull

0.0154

eV/atom

Uncorrected Energy

-12.6342

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4208

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028830

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

5.3647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

103.694%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4714

smaller = more stable mixing

VEC

2.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdami

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251880

Reference Citation

The crystal structure and related material properties of YbCe2GdH11 were obtained from the Materials Project database (MP-ID: mp-3251880, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YbCe2GdH11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58718842
_cell_length_b   6.58718676
_cell_length_c   6.58718671
_cell_angle_alpha   132.67900159
_cell_angle_beta   131.92578396
_cell_angle_gamma   69.75361991
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe2GdH11
_chemical_formula_sum   'Yb1 Ce2 Gd1 H11'
_cell_volume   153.32334905
_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  0.26055286  0.26055286  1.00000000  1.0
  Ce  Ce2  1  0.73944714  0.73944714  0.00000000  1.0
  Gd  Gd3  1  0.50000000  0.00000000  0.50000000  1.0
  H  H4  1  0.65074480  0.11386698  0.99647347  1.0
  H  H5  1  0.34925520  0.34572867  0.46312119  1.0
  H  H6  1  0.11739352  0.65427133  0.00352653  1.0
  H  H7  1  0.88260648  0.88613302  0.53687881  1.0
  H  H8  1  0.88260648  0.34572867  0.99647347  1.0
  H  H9  1  0.65074480  0.65427133  0.53687881  1.0
  H  H10  1  0.34925520  0.88613302  0.00352653  1.0
  H  H11  1  0.11739352  0.11386698  0.46312119  1.0
  H  H12  1  0.74469457  0.24469457  0.50000000  1.0
  H  H13  1  0.50000000  0.50000000  0.00000000  1.0
  H  H14  1  0.25530543  0.75530543  0.50000000  1.0

Get direct link