YbCe2TmH11

High-Entropy Materials HEA

MP-ID: mp-3246411 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbCe2TmH11

MP-ID

mp-3246411

Elements

Sites

Density

7.0855

g/cm³

Volume

148.42

Å³

Cell a

6.5461

Cell b

6.5461

Cell c

6.5461

α Angle

132.82

β Angle

132.70

γ Angle

69.03

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
16.43	5.3938	1.3	(1,1,-1)
23.99	3.7092	1.1	(1,-1,0)
29.22	3.0563	100.0	(2,0,-1)
29.22	3.0563	33.3	(1,1,-2)
33.22	2.6969	23.1	(2,2,-2)
34.15	2.6257	22.2	(1,-1,1)
34.23	2.6199	22.0	(1,-1,-1)
48.38	1.8813	8.6	(3,1,-1)
48.38	1.8813	8.6	(1,3,-3)
48.44	1.8792	17.1	(3,1,-3)
49.12	1.8546	8.5	(2,-2,0)
49.12	1.8546	8.5	(0,0,2)
56.91	1.6179	4.9	(4,2,-3)
56.91	1.6179	9.7	(3,3,-2)
56.91	1.6179	4.9	(2,4,-3)
58.13	1.5868	9.7	(3,-1,0)
58.13	1.5868	9.7	(1,-3,2)
58.24	1.5842	4.8	(3,-1,-2)
58.24	1.5842	14.5	(0,2,1)
60.59	1.5281	4.2	(4,0,-2)
60.59	1.5281	4.2	(2,2,0)
60.59	1.5281	8.4	(0,4,-2)
69.74	1.3485	2.6	(4,4,-4)
71.92	1.3129	2.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.66829

eV/atom

Energy/atom

-12.09082

eV/atom

Energy above Hull

0.0201

eV/atom

Uncorrected Energy

-12.0908

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8481

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019190

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

103.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4665

smaller = more stable mixing

VEC

2.933

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)

aaahcsjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246411

Reference Citation

The crystal structure and related material properties of YbCe2TmH11 were obtained from the Materials Project database (MP-ID: mp-3246411, 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_YbCe2TmH11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54607653
_cell_length_b   6.54607480
_cell_length_c   6.54607496
_cell_angle_alpha   132.81596150
_cell_angle_beta   132.70469417
_cell_angle_gamma   69.03082848
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe2TmH11
_chemical_formula_sum   'Yb1 Ce2 Tm1 H11'
_cell_volume   148.41619756
_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  0.50000000  0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.26046507  0.26046507  1.00000000  1.0
  Ce  Ce2  1  0.73953493  0.73953493  0.00000000  1.0
  Tm  Tm3  1  0.00000000  0.50000000  0.50000000  1.0
  H  H4  1  0.66238742  0.12533960  0.01528919  1.0
  H  H5  1  0.33761258  0.35290178  0.46295019  1.0
  H  H6  1  0.11004941  0.64709822  0.98471081  1.0
  H  H7  1  0.88995059  0.87466040  0.53704981  1.0
  H  H8  1  0.88995059  0.35290178  0.01528919  1.0
  H  H9  1  0.66238742  0.64709822  0.53704981  1.0
  H  H10  1  0.33761258  0.87466040  0.98471081  1.0
  H  H11  1  0.11004941  0.12533960  0.46295019  1.0
  H  H12  1  0.74798583  0.24798583  0.50000000  1.0
  H  H13  1  0.50000000  0.50000000  0.00000000  1.0
  H  H14  1  0.25201417  0.75201417  0.50000000  1.0

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