CsYb(BH4)3

High-Entropy Materials HEA

MP-ID: mp-3292761 · Space group: P2_12_12 (#18)

Materials Project API

Basic Information

Formula

CsYb(BH4)3

MP-ID

mp-3292761

Elements

Sites

Density

3.2354

g/cm³

Volume

359.75

Å³

Cell a

5.7149

Cell b

7.9474

Cell c

7.9208

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12

Point Group

222

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
15.51	5.7149	2.0	(1,0,0)
15.80	5.6102	4.2	(0,1,1)
22.20	4.0035	100.0	(1,1,1)
22.37	3.9737	24.5	(0,2,0)
22.45	3.9604	24.3	(0,0,2)
31.30	2.8575	13.4	(2,0,0)
31.90	2.8051	26.4	(0,2,2)
38.82	2.3199	12.6	(2,2,0)
38.86	2.3173	12.5	(2,0,2)
39.17	2.2999	24.0	(1,3,1)
39.26	2.2947	23.9	(1,1,3)
45.30	2.0018	18.4	(2,2,2)
45.66	1.9869	4.6	(0,4,0)
45.82	1.9802	4.6	(0,0,4)
50.60	1.8038	11.5	(3,1,1)
51.41	1.7773	11.1	(1,3,3)
51.46	1.7759	5.5	(0,4,2)
51.57	1.7723	5.5	(0,2,4)
56.40	1.6313	4.8	(2,4,0)
56.54	1.6276	4.8	(2,0,4)
61.04	1.5180	6.5	(3,3,1)
61.11	1.5165	6.5	(3,1,3)
61.48	1.5083	6.6	(2,4,2)
61.57	1.5061	6.6	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.32784

eV/atom

Energy/atom

-7.68891

eV/atom

Energy above Hull

0.0443

eV/atom

Uncorrected Energy

-7.6889

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

1.3860

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.706

Element Family

Alkali-AlkEarth

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8853

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3603

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

109.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4021

smaller = more stable mixing

VEC

2.118

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6386

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292761

Reference Citation

The crystal structure and related material properties of CsYb(BH4)3 were obtained from the Materials Project database (MP-ID: mp-3292761, 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_CsYb(BH4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71490620
_cell_length_b   7.94743909
_cell_length_c   7.92077572
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsYb(BH4)3
_chemical_formula_sum   'Cs2 Yb2 B6 H24'
_cell_volume   359.75267420
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.49555233  0.50000000  0.00000000  1.0
  Cs  Cs1  1  0.50444767  0.00000000  0.50000000  1.0
  Yb  Yb2  1  0.99161511  0.50000000  0.50000000  1.0
  Yb  Yb3  1  0.00838489  0.00000000  0.00000000  1.0
  B  B4  1  0.94702844  0.74153068  0.74622585  1.0
  B  B5  1  0.94702844  0.25846932  0.25377415  1.0
  B  B6  1  0.05297156  0.24153068  0.75377415  1.0
  B  B7  1  0.05297156  0.75846932  0.24622585  1.0
  B  B8  1  0.51220704  0.00000000  0.00000000  1.0
  B  B9  1  0.48779296  0.50000000  0.50000000  1.0
  H  H10  1  0.93638599  0.59050933  0.77488986  1.0
  H  H11  1  0.93638599  0.40949067  0.22511014  1.0
  H  H12  1  0.06361401  0.09050933  0.72511014  1.0
  H  H13  1  0.06361401  0.90949067  0.27488986  1.0
  H  H14  1  0.93199759  0.77037661  0.59505060  1.0
  H  H15  1  0.93199759  0.22962339  0.40494940  1.0
  H  H16  1  0.06800241  0.27037661  0.90494940  1.0
  H  H17  1  0.06800241  0.72962339  0.09505060  1.0
  H  H18  1  0.78626918  0.81121667  0.81819275  1.0
  H  H19  1  0.78626918  0.18878333  0.18180725  1.0
  H  H20  1  0.21373082  0.31121667  0.68180725  1.0
  H  H21  1  0.21373082  0.68878333  0.31819275  1.0
  H  H22  1  0.13541016  0.79271398  0.79513429  1.0
  H  H23  1  0.13541016  0.20728602  0.20486571  1.0
  H  H24  1  0.86458984  0.29271398  0.70486571  1.0
  H  H25  1  0.86458984  0.70728602  0.29513429  1.0
  H  H26  1  0.63391829  0.91092635  0.09071340  1.0
  H  H27  1  0.63391829  0.08907365  0.90928660  1.0
  H  H28  1  0.36608171  0.41092635  0.40928660  1.0
  H  H29  1  0.36608171  0.58907365  0.59071340  1.0
  H  H30  1  0.39214113  0.90989033  0.91087016  1.0
  H  H31  1  0.39214113  0.09010967  0.08912984  1.0
  H  H32  1  0.60785887  0.40989033  0.58912984  1.0
  H  H33  1  0.60785887  0.59010967  0.41087016  1.0

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