Na(CrTe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293067 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Na(CrTe2)2

MP-ID

mp-3293067

Elements

Sites

Density

5.1459

g/cm³

Volume

822.71

Å³

Cell a

6.6950

Cell b

7.7213

Cell c

15.9150

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
11.12	7.9575	100.0	(0,0,2)
22.34	3.9787	23.3	(0,0,4)
26.63	3.3475	3.6	(2,0,0)
26.65	3.3444	7.9	(1,2,0)
27.22	3.2758	23.7	(2,0,1)
27.25	3.2730	48.8	(1,2,1)
31.60	2.8310	51.3	(2,0,3)
31.63	2.8292	99.3	(1,2,3)
33.79	2.6525	12.5	(0,0,6)
35.03	2.5615	21.0	(2,0,4)
35.05	2.5601	41.9	(1,2,4)
43.53	2.0790	10.5	(2,0,6)
43.55	2.0782	21.8	(1,2,6)
45.60	1.9894	3.6	(0,0,8)
47.03	1.9321	36.2	(3,2,0)
47.08	1.9303	18.1	(0,4,0)
48.40	1.8808	13.2	(2,0,7)
48.41	1.8802	26.7	(1,2,7)
48.49	1.8776	9.6	(3,2,2)
48.53	1.8759	4.8	(0,4,2)
52.66	1.7380	9.8	(3,2,4)
52.71	1.7367	4.8	(0,4,4)
54.91	1.6722	1.1	(2,4,0)
55.18	1.6646	3.5	(4,0,1)

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Energy Properties

Formation Energy/atom

-0.59107

eV/atom

Energy/atom

-19.93104

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9310

eV/atom

Volume/atom

29.38

Å³

c/a Ratio

2.3771

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.8074

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

3.9187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.759%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4063

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Te-rich Multi-Component

Matrix Element

Te · 0.571

Related Tasks

Related computation task IDs (1)

aaahfjkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293067

Reference Citation

The crystal structure and related material properties of Na(CrTe2)2 were obtained from the Materials Project database (MP-ID: mp-3293067, 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_Na(CrTe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69504124
_cell_length_b   7.72128068
_cell_length_c   15.91495097
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(CrTe2)2
_chemical_formula_sum   'Na4 Cr8 Te16'
_cell_volume   822.71213256
_cell_formula_units_Z   4
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
  Na  Na0  1  0.34701809  0.00000000  0.00000000  1.0
  Na  Na1  1  0.65298191  0.50000000  0.50000000  1.0
  Na  Na2  1  0.01401564  0.00000000  0.50000000  1.0
  Na  Na3  1  0.98598436  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.99941524  0.00000000  0.24990746  1.0
  Cr  Cr5  1  0.99941524  0.00000000  0.75009254  1.0
  Cr  Cr6  1  0.00058476  0.50000000  0.25009254  1.0
  Cr  Cr7  1  0.00058476  0.50000000  0.74990746  1.0
  Cr  Cr8  1  0.50000000  0.25000000  0.25000000  1.0
  Cr  Cr9  1  0.50000000  0.75000000  0.75000000  1.0
  Cr  Cr10  1  0.50000000  0.75000000  0.25000000  1.0
  Cr  Cr11  1  0.50000000  0.25000000  0.75000000  1.0
  Te  Te12  1  0.83356706  0.25140489  0.34944550  1.0
  Te  Te13  1  0.83356706  0.74859511  0.65055450  1.0
  Te  Te14  1  0.16643294  0.75140489  0.15055450  1.0
  Te  Te15  1  0.16643294  0.24859511  0.84944550  1.0
  Te  Te16  1  0.16643294  0.24859511  0.15055450  1.0
  Te  Te17  1  0.16643294  0.75140489  0.84944550  1.0
  Te  Te18  1  0.83356706  0.74859511  0.34944550  1.0
  Te  Te19  1  0.83356706  0.25140489  0.65055450  1.0
  Te  Te20  1  0.66697880  0.00000000  0.15064563  1.0
  Te  Te21  1  0.66697880  0.00000000  0.84935437  1.0
  Te  Te22  1  0.33302120  0.50000000  0.34935437  1.0
  Te  Te23  1  0.33302120  0.50000000  0.65064563  1.0
  Te  Te24  1  0.33481296  0.00000000  0.34905443  1.0
  Te  Te25  1  0.33481296  0.00000000  0.65094557  1.0
  Te  Te26  1  0.66518704  0.50000000  0.15094557  1.0
  Te  Te27  1  0.66518704  0.50000000  0.84905443  1.0

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