Cs2Li14Tb3O14

High-Entropy Materials HEA

MP-ID: mp-8711 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Cs2Li14Tb3O14

MP-ID

mp-8711

Elements

Sites

Density

4.3073

g/cm³

Volume

410.09

Å³

Cell a

8.6719

Cell b

8.6719

Cell c

8.6719

α Angle

128.80

β Angle

123.36

γ Angle

79.83

Space Group

Immm

Point Group

mmm

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
12.65	6.9975	3.9	(0,1,-1)
13.56	6.5290	11.4	(1,0,-1)
16.00	5.5402	100.0	(1,-1,0)
20.87	4.2569	15.1	(2,0,-1)
21.60	4.1139	66.0	(1,-1,1)
23.31	3.8162	16.1	(2,1,-2)
23.75	3.7468	7.4	(1,-1,-1)
25.46	3.4987	1.4	(0,2,-2)
25.59	3.4806	8.6	(1,-2,1)
26.81	3.3257	33.9	(2,2,-2)
26.99	3.3031	37.3	(2,-1,-1)
27.32	3.2645	23.1	(2,0,-2)
31.37	2.8514	22.8	(2,2,-3)
31.99	2.7978	15.0	(0,3,-2)
33.14	2.7031	47.5	(3,0,-2)
33.36	2.6861	2.2	(1,-2,2)
34.68	2.5863	67.2	(1,3,-3)
34.83	2.5755	10.0	(2,-2,1)
35.09	2.5572	21.2	(3,-1,-1)
35.46	2.5315	4.9	(2,3,-3)
37.44	2.4018	3.7	(1,-3,2)
37.63	2.3902	28.2	(2,-2,-1)
41.36	2.1831	11.8	(2,-3,1)
41.49	2.1763	1.5	(3,0,-3)

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Energy Properties

Formation Energy/atom

-2.33108

eV/atom

Energy/atom

-5.71672

eV/atom

Energy above Hull

0.0463

eV/atom

Uncorrected Energy

-5.4253

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.424

Element Family

Alkali-AlkEarth

Solute Fraction

0.576

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1154

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2736

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2178

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8046

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaceqbj aaadzkyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8711

Reference Citation

The crystal structure and related material properties of Cs2Li14Tb3O14 were obtained from the Materials Project database (MP-ID: mp-8711, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cs2Li14Tb3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67193773
_cell_length_b   8.67193773
_cell_length_c   8.67193773
_cell_angle_alpha   128.80283828
_cell_angle_beta   123.36062219
_cell_angle_gamma   79.83117197
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Li14Tb3O14
_chemical_formula_sum   'Cs2 Li14 Tb3 O14'
_cell_volume   410.09285342
_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  0.50000000  0.76638900  0.26638900  1.0
  Cs  Cs1  1  0.50000000  0.23361100  0.73361100  1.0
  Li  Li2  1  0.71297400  0.14113100  0.12032900  1.0
  Li  Li3  1  0.97919800  0.85886900  0.57184300  1.0
  Li  Li4  1  0.02080200  0.59264500  0.87967100  1.0
  Li  Li5  1  0.28702600  0.40735500  0.42815700  1.0
  Li  Li6  1  0.02080200  0.14113100  0.42815700  1.0
  Li  Li7  1  0.15527000  0.50000000  0.65527000  1.0
  Li  Li8  1  0.84473000  0.50000000  0.34473000  1.0
  Li  Li9  1  0.41575600  0.76788200  0.64787500  1.0
  Li  Li10  1  0.58424400  0.23211800  0.35212500  1.0
  Li  Li11  1  0.87999300  0.23211800  0.64787500  1.0
  Li  Li12  1  0.12000700  0.76788200  0.35212500  1.0
  Li  Li13  1  0.71297400  0.59264500  0.57184300  1.0
  Li  Li14  1  0.28702600  0.85886900  0.87967100  1.0
  Li  Li15  1  0.97919800  0.40735500  0.12032900  1.0
  Tb  Tb16  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb17  1  0.26837400  0.26837400  0.00000000  1.0
  Tb  Tb18  1  0.73162600  0.73162600  0.00000000  1.0
  O  O19  1  0.05165100  0.86876200  0.18289000  1.0
  O  O20  1  0.40797300  0.62958200  0.77839100  1.0
  O  O21  1  0.85119000  0.62958200  0.22160900  1.0
  O  O22  1  0.59202700  0.37041800  0.22160900  1.0
  O  O23  1  0.14881000  0.37041800  0.77839100  1.0
  O  O24  1  0.75374600  0.05226200  0.29851600  1.0
  O  O25  1  0.24625400  0.54477000  0.29851600  1.0
  O  O26  1  0.24625400  0.94773800  0.70148400  1.0
  O  O27  1  0.75374600  0.45523000  0.70148400  1.0
  O  O28  1  0.00000000  0.70199800  0.70199800  1.0
  O  O29  1  0.00000000  0.29800200  0.29800200  1.0
  O  O30  1  0.68587200  0.86876200  0.81711000  1.0
  O  O31  1  0.31412800  0.13123800  0.18289000  1.0
  O  O32  1  0.94834900  0.13123800  0.81711000  1.0

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