CaTb7Hg4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293574 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CaTb7Hg4

MP-ID

mp-3293574

Elements

Sites

Density

9.7057

g/cm³

Volume

334.46

Å³

Cell a

5.0866

Cell b

7.0844

Cell c

9.2816

α Angle

90.26

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.53	9.2815	5.9	(0,0,1)
12.49	7.0843	3.2	(0,1,0)
15.70	5.6437	2.2	(0,1,-1)
15.77	5.6192	2.1	(0,1,1)
17.43	5.0866	1.4	(1,0,0)
19.12	4.6407	1.4	(0,0,2)
19.90	4.4607	4.2	(1,0,1)
21.51	4.1319	2.0	(1,1,0)
22.86	3.8900	7.7	(0,1,-2)
22.96	3.8740	6.8	(0,1,2)
23.55	3.7784	7.1	(1,1,-1)
23.59	3.7710	10.1	(1,1,1)
25.14	3.5422	8.0	(0,2,0)
26.90	3.3143	3.0	(0,2,-1)
26.98	3.3044	1.0	(0,2,1)
28.89	3.0900	27.0	(1,1,-2)
28.97	3.0819	20.6	(1,1,2)
30.76	2.9068	27.6	(1,2,0)
31.50	2.8399	7.2	(0,1,-3)
31.61	2.8306	14.0	(0,1,3)
31.71	2.8218	20.4	(0,2,-2)
31.85	2.8096	14.4	(0,2,2)
32.24	2.7769	58.3	(1,2,-1)
32.31	2.7710	72.9	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.45465

eV/atom

Energy/atom

-35.71253

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7125

eV/atom

Volume/atom

27.87

Å³

c/a Ratio

1.8247

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.583

Element Family

Lanthanide

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

2.4916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4310

smaller = more stable mixing

VEC

9.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.321

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.583

Related Tasks

Related computation task IDs (1)

aaahfkdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293574

Reference Citation

The crystal structure and related material properties of CaTb7Hg4 were obtained from the Materials Project database (MP-ID: mp-3293574, 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_CaTb7Hg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08660984
_cell_length_b   7.08441133
_cell_length_c   9.28158359
_cell_angle_alpha   90.25789827
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTb7Hg4
_chemical_formula_sum   'Ca1 Tb7 Hg4'
_cell_volume   334.46438283
_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
  Ca  Ca0  1  0.75000000  0.33339522  0.92165767  1.0
  Tb  Tb1  1  0.25000000  0.01301044  0.81130191  1.0
  Tb  Tb2  1  0.25000000  0.51411856  0.68496288  1.0
  Tb  Tb3  1  0.75000000  0.98508200  0.19138483  1.0
  Tb  Tb4  1  0.75000000  0.48875383  0.31331940  1.0
  Tb  Tb5  1  0.25000000  0.16515597  0.42114017  1.0
  Tb  Tb6  1  0.25000000  0.66101429  0.07574352  1.0
  Tb  Tb7  1  0.75000000  0.83634991  0.58122479  1.0
  Hg  Hg8  1  0.25000000  0.73843166  0.39860182  1.0
  Hg  Hg9  1  0.25000000  0.23506346  0.10257142  1.0
  Hg  Hg10  1  0.75000000  0.26162408  0.59671541  1.0
  Hg  Hg11  1  0.75000000  0.76799959  0.90137417  1.0

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