Tb(CrSi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8832 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tb(CrSi)2

MP-ID

mp-8832

Elements

Sites

Density

6.6489

g/cm³

Volume

79.69

Å³

Cell a

6.0089

Cell b

6.0089

Cell c

6.0089

α Angle

142.55

β Angle

142.55

γ Angle

54.00

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
16.56	5.3539	6.6	(1,1,-1)
24.53	3.6297	49.9	(1,0,0)
32.83	2.7281	10.6	(0,0,1)
33.47	2.6769	19.6	(2,2,-2)
34.22	2.6200	60.8	(2,1,-1)
36.98	2.4307	100.0	(1,1,0)
47.11	1.9291	34.4	(1,-1,1)
48.63	1.8724	26.6	(3,2,-2)
50.27	1.8148	2.1	(2,0,0)
53.82	1.7034	12.5	(1,0,1)
59.02	1.5650	14.4	(3,1,-1)
59.51	1.5534	24.5	(2,1,0)
62.16	1.4935	16.9	(3,3,-2)
65.66	1.4220	4.8	(4,3,-3)
68.83	1.3640	10.6	(0,0,2)
70.03	1.3436	17.9	(3,2,-1)
70.34	1.3385	4.8	(4,4,-4)
74.28	1.2769	2.4	(2,-1,1)
78.38	1.2200	2.2	(1,-1,2)
78.74	1.2154	5.9	(2,2,0)
79.16	1.2099	5.4	(3,0,0)
79.82	1.2016	1.9	(4,4,-3)
80.79	1.1895	19.0	(2,0,1)
84.68	1.1446	4.8	(4,3,-2)

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Energy Properties

Formation Energy/atom

-0.34579

eV/atom

Energy/atom

-16.12992

eV/atom

Energy above Hull

0.1149

eV/atom

Uncorrected Energy

-7.3814

eV/atom

Volume/atom

15.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0298

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.6416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2924

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.400

Related Tasks

Related computation task IDs (5)

aaadeaor aaadmrso aaadsuma aaaeqrhg aaafdgzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8832

Reference Citation

The crystal structure and related material properties of Tb(CrSi)2 were obtained from the Materials Project database (MP-ID: mp-8832, 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_Tb(CrSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00886489
_cell_length_b   6.00886489
_cell_length_c   6.00886489
_cell_angle_alpha   142.54914248
_cell_angle_beta   142.54914248
_cell_angle_gamma   54.00247081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(CrSi)2
_chemical_formula_sum   'Tb1 Cr2 Si2'
_cell_volume   79.69181369
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr2  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si3  1  0.61585600  0.61585600  0.00000000  1.0
  Si  Si4  1  0.38414400  0.38414400  0.00000000  1.0

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