Cs(Zr3Te4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295316 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cs(Zr3Te4)4

MP-ID

mp-3295316

Elements

Sites

Density

6.2922

g/cm³

Volume

862.76

Å³

Cell a

7.9621

Cell b

11.1836

Cell c

11.8781

α Angle

118.13

β Angle

109.58

γ Angle

89.99

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
9.13	9.6899	100.0	(0,1,-1)
9.13	9.6891	99.0	(0,0,1)
9.13	9.6826	99.5	(0,1,0)
12.02	7.3649	3.9	(1,0,0)
12.02	7.3643	4.1	(1,0,-1)
13.65	6.4867	3.2	(1,1,-1)
13.65	6.4856	3.2	(1,-1,0)
16.44	5.3913	2.3	(1,1,-2)
16.44	5.3911	2.3	(1,-1,1)
16.45	5.3892	2.5	(1,1,0)
16.45	5.3882	2.4	(1,-1,-1)
17.68	5.0165	2.0	(1,0,1)
17.68	5.0160	2.3	(1,0,-2)
19.93	4.4545	1.8	(1,2,-2)
19.93	4.4540	1.9	(1,-2,1)
19.94	4.4532	1.6	(1,2,-1)
19.94	4.4524	1.7	(1,-2,0)
22.91	3.8824	1.3	(1,-1,2)
22.91	3.8823	1.3	(1,1,-3)
22.92	3.8808	1.3	(1,1,1)
22.92	3.8802	1.1	(1,-1,-2)
23.82	3.7353	1.2	(1,2,-3)
23.84	3.7330	1.4	(1,2,0)
23.84	3.7324	1.2	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-1.11989

eV/atom

Energy/atom

-25.42270

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4227

eV/atom

Volume/atom

29.75

Å³

c/a Ratio

1.4918

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4149

smaller = more stable mixing

VEC

3.897

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295316

Reference Citation

The crystal structure and related material properties of Cs(Zr3Te4)4 were obtained from the Materials Project database (MP-ID: mp-3295316, 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_Cs(Zr3Te4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96205121
_cell_length_b   11.18358941
_cell_length_c   11.87806588
_cell_angle_alpha   118.13375822
_cell_angle_beta   109.58150959
_cell_angle_gamma   89.99002825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(Zr3Te4)4
_chemical_formula_sum   'Cs1 Zr12 Te16'
_cell_volume   862.75951255
_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  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.12349495  0.12836444  0.49089963  1.0
  Zr  Zr2  1  0.61974795  0.12680656  0.49299551  1.0
  Zr  Zr3  1  0.31082832  0.36353922  0.87250577  1.0
  Zr  Zr4  1  0.81238163  0.36517298  0.87238954  1.0
  Zr  Zr5  1  0.19091661  0.50713281  0.63426448  1.0
  Zr  Zr6  1  0.69641492  0.50919025  0.63829026  1.0
  Zr  Zr7  1  0.38025205  0.87319344  0.50700449  1.0
  Zr  Zr8  1  0.87650505  0.87163556  0.50910037  1.0
  Zr  Zr9  1  0.18761837  0.63482702  0.12761046  1.0
  Zr  Zr10  1  0.68917168  0.63646078  0.12749423  1.0
  Zr  Zr11  1  0.30358508  0.49080975  0.36170974  1.0
  Zr  Zr12  1  0.80908339  0.49286719  0.36573552  1.0
  Te  Te13  1  0.72827737  0.05341056  0.70802360  1.0
  Te  Te14  1  0.22552742  0.05330500  0.70347441  1.0
  Te  Te15  1  0.84923841  0.65497419  0.94791062  1.0
  Te  Te16  1  0.34624895  0.64997454  0.94581762  1.0
  Te  Te17  1  0.54897207  0.29674636  0.35091349  1.0
  Te  Te18  1  0.04731685  0.29295771  0.34535126  1.0
  Te  Te19  1  0.77447258  0.94669500  0.29652559  1.0
  Te  Te20  1  0.27172263  0.94658944  0.29197640  1.0
  Te  Te21  1  0.65375105  0.35002546  0.05418238  1.0
  Te  Te22  1  0.15076159  0.34502581  0.05208938  1.0
  Te  Te23  1  0.95268315  0.70704229  0.65464874  1.0
  Te  Te24  1  0.45102793  0.70325364  0.64908651  1.0
  Te  Te25  1  0.95868070  0.33198775  0.66590815  1.0
  Te  Te26  1  0.45915049  0.33435975  0.66756836  1.0
  Te  Te27  1  0.54084951  0.66564025  0.33243164  1.0
  Te  Te28  1  0.04131930  0.66801225  0.33409185  1.0

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