Tb(GeRh2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295588 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Tb(GeRh2)2

MP-ID

mp-3295588

Elements

Sites

Density

10.8928

g/cm³

Volume

436.49

Å³

Cell a

4.1845

Cell b

9.1357

Cell c

11.4180

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
23.38	3.8044	2.1	(1,1,0)
24.67	3.6093	1.3	(1,1,1)
24.97	3.5667	1.1	(0,2,2)
26.41	3.3750	2.9	(1,0,2)
28.19	3.1659	1.0	(1,1,2)
30.38	2.9424	2.5	(0,3,1)
32.87	2.7246	6.1	(0,1,4)
33.00	2.7145	1.7	(1,2,2)
37.14	2.4207	8.2	(0,2,4)
37.36	2.4069	100.0	(1,3,1)
37.52	2.3968	56.7	(1,2,3)
37.84	2.3778	30.1	(0,3,3)
38.16	2.3581	60.7	(1,0,4)
39.45	2.2839	12.3	(0,4,0)
39.47	2.2833	35.5	(1,1,4)
39.87	2.2609	29.2	(1,3,2)
40.27	2.2396	1.7	(0,4,1)
40.73	2.2154	7.2	(0,1,5)
42.64	2.1205	5.4	(0,4,2)
43.17	2.0954	2.7	(1,2,4)
43.24	2.0923	64.0	(2,0,0)
43.79	2.0673	1.2	(1,3,3)
44.35	2.0426	2.2	(0,2,5)
45.96	1.9746	2.6	(1,4,1)

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Energy Properties

Formation Energy/atom

-0.80546

eV/atom

Energy/atom

-23.02194

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0219

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

2.7286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

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

10.5055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3992

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.405

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295588

Reference Citation

The crystal structure and related material properties of Tb(GeRh2)2 were obtained from the Materials Project database (MP-ID: mp-3295588, 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(GeRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18450982
_cell_length_b   9.13572564
_cell_length_c   11.41802223
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(GeRh2)2
_chemical_formula_sum   'Tb4 Ge8 Rh16'
_cell_volume   436.49424771
_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
  Tb  Tb0  1  0.25000000  0.15048099  0.82628497  1.0
  Tb  Tb1  1  0.25000000  0.34951901  0.32628497  1.0
  Tb  Tb2  1  0.75000000  0.84951901  0.17371503  1.0
  Tb  Tb3  1  0.75000000  0.65048099  0.67371503  1.0
  Ge  Ge4  1  0.25000000  0.41419066  0.63809717  1.0
  Ge  Ge5  1  0.25000000  0.08580934  0.13809717  1.0
  Ge  Ge6  1  0.75000000  0.58580934  0.36190283  1.0
  Ge  Ge7  1  0.75000000  0.91419066  0.86190283  1.0
  Ge  Ge8  1  0.25000000  0.61817576  0.05917499  1.0
  Ge  Ge9  1  0.25000000  0.88182424  0.55917499  1.0
  Ge  Ge10  1  0.75000000  0.38182424  0.94082501  1.0
  Ge  Ge11  1  0.75000000  0.11817576  0.44082501  1.0
  Rh  Rh12  1  0.25000000  0.61532475  0.49799849  1.0
  Rh  Rh13  1  0.25000000  0.88467525  0.99799849  1.0
  Rh  Rh14  1  0.75000000  0.38467525  0.50200151  1.0
  Rh  Rh15  1  0.75000000  0.11532475  0.00200151  1.0
  Rh  Rh16  1  0.25000000  0.68802354  0.26964314  1.0
  Rh  Rh17  1  0.25000000  0.81197646  0.76964314  1.0
  Rh  Rh18  1  0.75000000  0.31197646  0.73035686  1.0
  Rh  Rh19  1  0.75000000  0.18802354  0.23035686  1.0
  Rh  Rh20  1  0.25000000  0.17120231  0.56109640  1.0
  Rh  Rh21  1  0.25000000  0.32879769  0.06109640  1.0
  Rh  Rh22  1  0.75000000  0.82879769  0.43890360  1.0
  Rh  Rh23  1  0.75000000  0.67120231  0.93890360  1.0
  Rh  Rh24  1  0.25000000  0.00382802  0.34534785  1.0
  Rh  Rh25  1  0.25000000  0.49617198  0.84534785  1.0
  Rh  Rh26  1  0.75000000  0.99617198  0.65465215  1.0
  Rh  Rh27  1  0.75000000  0.50382802  0.15465215  1.0

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