Cs13Ti2(In3P5)2

高熵材料 HEA

MP-ID: mp-3293469 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cs13Ti2(In3P5)2

MP-ID

mp-3293469

Elements

Sites

Density

4.1388

g/cm³

Volume

1,132.27

Å³

Cell a

9.5981

Cell b

9.6226

Cell c

13.8143

α Angle

83.26

β Angle

79.59

γ Angle

64.58

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
6.51	13.5735	4.5	(0,0,1)
10.19	8.6824	22.2	(0,1,0)
10.31	8.5771	2.3	(1,0,0)
11.07	7.9963	7.5	(1,1,0)
11.38	7.7788	11.3	(1,0,1)
11.81	7.4928	22.7	(1,1,1)
11.85	7.4676	3.7	(0,1,1)
12.35	7.1697	5.0	(0,1,-1)
12.99	6.8175	3.8	(1,0,-1)
13.04	6.7867	2.1	(0,0,2)
13.81	6.4120	1.6	(1,1,-1)
15.43	5.7435	1.6	(1,0,2)
15.56	5.6943	1.2	(1,1,2)
16.94	5.2344	7.7	(0,1,-2)
17.30	5.1247	3.0	(1,-1,0)
17.80	4.9818	5.1	(1,0,-2)
18.87	4.7036	2.8	(2,1,0)
18.96	4.6815	5.6	(1,2,1)
19.62	4.5245	2.1	(0,0,3)
20.57	4.3169	2.7	(1,2,-1)
20.71	4.2886	2.0	(2,0,0)
20.78	4.2748	4.9	(1,1,3)
20.80	4.2714	3.8	(2,0,1)
20.82	4.2656	81.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.59657

eV/atom

Energy/atom

-19.23456

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2346

eV/atom

Volume/atom

36.52

Å³

c/a Ratio

1.4393

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0101

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.419

Element Family

Alkali-AlkEarth

Solute Fraction

0.581

Interstitial Fraction

0.323

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2241

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1770

J/mol·K

Ω Parameter

0.3600

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6164

smaller = more stable mixing

VEC

2.871

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8830

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293469

Reference Citation

The crystal structure and related material properties of Cs13Ti2(In3P5)2 were obtained from the Materials Project database (MP-ID: mp-3293469, 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_Cs13Ti2(In3P5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59807278
_cell_length_b   9.62260666
_cell_length_c   13.81430193
_cell_angle_alpha   83.26125194
_cell_angle_beta   79.59426312
_cell_angle_gamma   64.58212097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs13Ti2(In3P5)2
_chemical_formula_sum   'Cs13 Ti2 In6 P10'
_cell_volume   1132.27404622
_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  0.50729802  0.87241650  0.35818854  1.0
  Cs  Cs1  1  0.49270198  0.12758350  0.64181146  1.0
  Cs  Cs2  1  0.85053143  0.58196701  0.88101984  1.0
  Cs  Cs3  1  0.14946857  0.41803299  0.11898016  1.0
  Cs  Cs4  1  0.09562523  0.78229239  0.42662507  1.0
  Cs  Cs5  1  0.90437477  0.21770761  0.57337493  1.0
  Cs  Cs6  1  0.74963371  0.68340691  0.59474569  1.0
  Cs  Cs7  1  0.25036629  0.31659309  0.40525431  1.0
  Cs  Cs8  1  0.50000000  0.50000000  0.00000000  1.0
  Cs  Cs9  1  0.32492993  0.92417747  0.09171295  1.0
  Cs  Cs10  1  0.67507007  0.07582253  0.90828705  1.0
  Cs  Cs11  1  0.90099430  0.86421875  0.15761683  1.0
  Cs  Cs12  1  0.09900570  0.13578125  0.84238317  1.0
  Ti  Ti13  1  0.37831294  0.73644946  0.77454132  1.0
  Ti  Ti14  1  0.62168706  0.26355054  0.22545868  1.0
  In  In15  1  0.04112363  0.80494926  0.70907802  1.0
  In  In16  1  0.95887637  0.19505074  0.29092198  1.0
  In  In17  1  0.59690981  0.44343590  0.40848762  1.0
  In  In18  1  0.40309019  0.55656410  0.59151238  1.0
  In  In19  1  0.72134025  0.55353040  0.17671509  1.0
  In  In20  1  0.27865975  0.44646960  0.82328491  1.0
  P  P21  1  0.44689285  0.53658343  0.25576162  1.0
  P  P22  1  0.55310715  0.46341657  0.74423838  1.0
  P  P23  1  0.14550183  0.73780051  0.88515108  1.0
  P  P24  1  0.85449817  0.26219949  0.11484892  1.0
  P  P25  1  0.70655095  0.14316104  0.38344026  1.0
  P  P26  1  0.29344905  0.85683896  0.61655974  1.0
  P  P27  1  0.84872391  0.49829278  0.34878043  1.0
  P  P28  1  0.15127609  0.50170722  0.65121957  1.0
  P  P29  1  0.49298406  0.86038370  0.83962043  1.0
  P  P30  1  0.50701594  0.13961630  0.16037957  1.0

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