YbSm(CoH4)2

High-Entropy Materials HEA

MP-ID: mp-3248693 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbSm(CoH4)2

MP-ID

mp-3248693

Elements

Sites

Density

7.3903

g/cm³

Volume

100.96

Å³

Cell a

6.1019

Cell b

6.1019

Cell c

4.8172

α Angle

90.00

β Angle

90.00

γ Angle

145.74

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
15.19	5.8313	1.2	(1,-1,0)
23.96	3.7138	43.1	(1,-1,1)
25.94	3.4347	5.4	(1,0,0)
25.94	3.4347	5.4	(0,1,0)
30.66	2.9157	48.5	(2,-2,0)
32.00	2.7966	100.0	(1,0,1)
33.97	2.6391	11.8	(2,-1,0)
33.97	2.6391	11.8	(1,-2,0)
36.01	2.4943	8.7	(2,-2,1)
37.33	2.4086	34.0	(0,0,2)
38.91	2.3145	30.4	(2,-1,1)
38.91	2.3145	30.4	(1,-2,1)
46.02	1.9720	5.7	(1,0,2)
49.06	1.8569	26.7	(2,-2,2)
50.34	1.8128	9.8	(3,-2,1)
50.34	1.8128	9.8	(2,-3,1)
50.64	1.8026	9.8	(3,-3,1)
50.81	1.7971	14.7	(1,1,0)
51.36	1.7790	7.7	(2,-1,2)
51.36	1.7790	7.7	(1,-2,2)
56.92	1.6176	4.5	(2,0,1)
56.92	1.6176	4.5	(0,2,1)
59.73	1.5481	3.9	(1,-1,3)
60.52	1.5298	6.9	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.49074

eV/atom

Energy/atom

-10.52171

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5217

eV/atom

Volume/atom

8.41

Å³

c/a Ratio

0.7895

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8699

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028430

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

92.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3912

smaller = more stable mixing

VEC

3.833

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)

aaahcvtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248693

Reference Citation

The crystal structure and related material properties of YbSm(CoH4)2 were obtained from the Materials Project database (MP-ID: mp-3248693, 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_YbSm(CoH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10192352
_cell_length_b   6.10192209
_cell_length_c   4.81715791
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.74379149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSm(CoH4)2
_chemical_formula_sum   'Yb1 Sm1 Co2 H8'
_cell_volume   100.96045542
_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  0.86837556  0.13162444  0.75000000  1.0
  Sm  Sm1  1  0.13353726  0.86646274  0.25000000  1.0
  Co  Co2  1  0.59434336  0.40565664  0.75000000  1.0
  Co  Co3  1  0.40490993  0.59509007  0.25000000  1.0
  H  H4  1  0.08797725  0.91202275  0.75000000  1.0
  H  H5  1  0.91448513  0.08551487  0.25000000  1.0
  H  H6  1  0.69142875  0.30857125  0.51133823  1.0
  H  H7  1  0.30938385  0.69061615  0.48789870  1.0
  H  H8  1  0.69142875  0.30857125  0.98866177  1.0
  H  H9  1  0.30938385  0.69061615  0.01210130  1.0
  H  H10  1  0.49737315  0.50262685  0.99638165  1.0
  H  H11  1  0.49737315  0.50262685  0.50361835  1.0

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