YbLu(CoH4)2

High-Entropy Materials HEA

MP-ID: mp-3248932 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbLu(CoH4)2

MP-ID

mp-3248932

Elements

Sites

Density

8.3461

g/cm³

Volume

94.29

Å³

Cell a

5.9891

Cell b

5.9891

Cell c

4.7085

α Angle

90.00

β Angle

90.00

γ Angle

146.06

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
24.47	3.6374	95.8	(1,-1,1)
26.66	3.3438	11.8	(1,0,0)
26.66	3.3438	11.8	(0,1,0)
31.23	2.8642	97.3	(2,-2,0)
32.85	2.7263	100.0	(1,0,1)
32.85	2.7263	100.0	(0,1,1)
34.79	2.5787	25.3	(2,-1,0)
34.79	2.5787	25.3	(1,-2,0)
36.73	2.4470	18.7	(2,-2,1)
38.23	2.3543	66.9	(0,0,2)
39.86	2.2617	55.5	(2,-1,1)
39.86	2.2617	55.5	(1,-2,1)
47.22	1.9250	12.4	(1,0,2)
50.16	1.8187	52.9	(2,-2,2)
51.48	1.7750	22.0	(3,-2,1)
51.48	1.7750	22.0	(2,-3,1)
51.66	1.7695	19.4	(3,-3,1)
52.34	1.7480	28.3	(1,1,0)
52.64	1.7386	16.3	(2,-1,2)
52.64	1.7386	16.3	(1,-2,2)
58.59	1.5755	9.7	(2,0,1)
58.59	1.5755	9.7	(0,2,1)
61.23	1.5137	8.6	(1,-1,3)
62.22	1.4921	13.4	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.48473

eV/atom

Energy/atom

-11.21128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2113

eV/atom

Volume/atom

7.86

Å³

c/a Ratio

0.7862

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5750

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

91.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3748

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwcy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248932

Reference Citation

The crystal structure and related material properties of YbLu(CoH4)2 were obtained from the Materials Project database (MP-ID: mp-3248932, 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_YbLu(CoH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98909748
_cell_length_b   5.98909649
_cell_length_c   4.70849247
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.06060203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbLu(CoH4)2
_chemical_formula_sum   'Yb1 Lu1 Co2 H8'
_cell_volume   94.29407909
_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  0.86880642  0.13119358  0.75000000  1.0
  Lu  Lu1  1  0.13704401  0.86295599  0.25000000  1.0
  Co  Co2  1  0.59635136  0.40364864  0.75000000  1.0
  Co  Co3  1  0.40497540  0.59502460  0.25000000  1.0
  H  H4  1  0.09206839  0.90793161  0.75000000  1.0
  H  H5  1  0.91835656  0.08164344  0.25000000  1.0
  H  H6  1  0.69046269  0.30953731  0.49408833  1.0
  H  H7  1  0.30486304  0.69513696  0.48454667  1.0
  H  H8  1  0.69046269  0.30953731  0.00591167  1.0
  H  H9  1  0.30486304  0.69513696  0.01545333  1.0
  H  H10  1  0.49587320  0.50412680  0.99053316  1.0
  H  H11  1  0.49587320  0.50412680  0.50946684  1.0

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