YbEr(CoH4)2

High-Entropy Materials HEA

MP-ID: mp-3247813 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbEr(CoH4)2

MP-ID

mp-3247813

Elements

Sites

Density

8.1241

g/cm³

Volume

95.30

Å³

Cell a

5.9997

Cell b

5.9997

Cell c

4.7213

α Angle

90.00

β Angle

90.00

γ Angle

145.89

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
24.42	3.6453	46.7	(1,-1,1)
26.49	3.3642	11.8	(1,0,0)
31.19	2.8679	49.2	(2,-2,0)
32.68	2.7398	100.0	(1,0,1)
34.64	2.5894	24.3	(2,-1,0)
36.66	2.4512	8.4	(2,-2,1)
38.12	2.3607	33.7	(0,0,2)
39.70	2.2703	59.0	(2,-1,1)
47.02	1.9324	6.2	(1,0,2)
50.04	1.8226	26.8	(2,-2,2)
51.33	1.7801	20.6	(3,-2,1)
51.57	1.7722	10.0	(3,-3,1)
51.97	1.7595	14.5	(1,1,0)
52.45	1.7445	15.7	(2,-1,2)
58.23	1.5845	9.6	(2,0,1)
61.06	1.5177	4.2	(1,-1,3)
61.87	1.4997	6.9	(1,-3,0)
61.87	1.4997	6.9	(3,-1,0)
62.52	1.4856	10.1	(4,-3,0)
65.04	1.4340	3.5	(4,-4,0)
65.28	1.4293	1.4	(1,-3,1)
65.28	1.4293	1.4	(3,-1,1)
65.48	1.4255	13.2	(1,0,3)
65.91	1.4171	7.8	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.49387

eV/atom

Energy/atom

-10.87422

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.8742

eV/atom

Volume/atom

7.94

Å³

c/a Ratio

0.7869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5884

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027160

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

0.3796

smaller = more stable mixing

VEC

4.333

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)

aaahculx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247813

Reference Citation

The crystal structure and related material properties of YbEr(CoH4)2 were obtained from the Materials Project database (MP-ID: mp-3247813, 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_YbEr(CoH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99966528
_cell_length_b   5.99966564
_cell_length_c   4.72132297
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.89368476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbEr(CoH4)2
_chemical_formula_sum   'Yb1 Er1 Co2 H8'
_cell_volume   95.29536423
_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  0.86857448  0.13142552  0.75000000  1.0
  Er  Er1  1  0.13418091  0.86581909  0.25000000  1.0
  Co  Co2  1  0.59666020  0.40333980  0.75000000  1.0
  Co  Co3  1  0.40603579  0.59396421  0.25000000  1.0
  H  H4  1  0.08968351  0.91031649  0.75000000  1.0
  H  H5  1  0.91398418  0.08601582  0.25000000  1.0
  H  H6  1  0.69128974  0.30871026  0.49570255  1.0
  H  H7  1  0.30814322  0.69185678  0.48102386  1.0
  H  H8  1  0.69128974  0.30871026  0.00429745  1.0
  H  H9  1  0.30814322  0.69185678  0.01897614  1.0
  H  H10  1  0.49600750  0.50399250  0.99635145  1.0
  H  H11  1  0.49600750  0.50399250  0.50364855  1.0

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