Cs2YbH4

Elasticity Data ELA

MP-ID: mp-1025273 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs2YbH4

MP-ID

mp-1025273

Elements

Sites

Density

4.8067

g/cm³

Volume

153.00

Å³

Cell a

8.6356

Cell b

8.6356

Cell c

8.6356

α Angle

150.79

β Angle

150.79

γ Angle

41.78

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.97	8.0679	5.6	(1,1,-1)
26.33	3.3845	100.0	(2,1,-1)
29.00	3.0793	40.6	(0,0,1)
31.09	2.8769	1.7	(1,1,0)
33.32	2.6893	13.0	(3,3,-3)
34.59	2.5928	3.9	(3,2,-2)
41.47	2.1774	15.6	(1,-1,1)
44.74	2.0256	22.1	(3,3,-2)
44.94	2.0170	1.0	(4,4,-4)
49.80	1.8312	34.8	(2,1,0)
54.20	1.6923	12.8	(4,2,-2)
54.38	1.6873	2.3	(4,4,-3)
55.08	1.6674	2.2	(3,2,-1)
55.42	1.6579	10.5	(5,4,-4)
60.09	1.5397	5.2	(0,0,2)
62.80	1.4797	1.5	(5,3,-3)
66.75	1.4015	7.3	(3,0,0)
67.36	1.3902	2.0	(6,5,-5)
68.09	1.3771	7.1	(1,-1,2)
69.96	1.3447	1.1	(6,6,-6)
70.47	1.3362	5.9	(3,3,-1)
71.53	1.3190	9.9	(5,4,-3)
77.45	1.2323	3.3	(6,6,-5)
77.94	1.2257	8.8	(4,2,-1)

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Energy Properties

Formation Energy/atom

-0.30918

eV/atom

Energy/atom

-14.67585

eV/atom

Energy above Hull

0.1751

eV/atom

Uncorrected Energy

-14.6759

eV/atom

Volume/atom

21.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.914

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

15.699

GPa

G_VRH

11.197

GPa

Young's Modulus E

27.139

GPa

Poisson Ratio ν

0.212

Pugh Ratio K/G

1.402

Vickers Hardness Est.

2.534

GPa

Ductility

Ductile

Anisotropy

0.386

Lame λ

8.234

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3860

Homogeneous Poisson ν

0.2120

Homogeneity

0.2120

Related Tasks

Related computation task IDs (5)

aaadoche aaadvvzm aaaephfq aaafbdev aaahazzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025273

Reference Citation

The crystal structure and related material properties of Cs2YbH4 were obtained from the Materials Project database (MP-ID: mp-1025273, 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_Cs2YbH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63559423
_cell_length_b   8.63559423
_cell_length_c   8.63559423
_cell_angle_alpha   150.79151305
_cell_angle_beta   150.79151305
_cell_angle_gamma   41.78077491
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2YbH4
_chemical_formula_sum   'Cs2 Yb1 H4'
_cell_volume   153.00071945
_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
  Cs  Cs0  1  0.34389846  0.34389846  0.00000000  1.0
  Cs  Cs1  1  0.65610154  0.65610154  0.00000000  1.0
  Yb  Yb2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.13280231  0.13280231  0.00000000  1.0
  H  H4  1  0.86719769  0.86719769  0.00000000  1.0
  H  H5  1  0.50000000  0.00000000  0.50000000  1.0
  H  H6  1  0.00000000  0.50000000  0.50000000  1.0

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