TbCoH4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251707 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbCoH4

MP-ID

mp-3251707

Elements

Sites

Density

7.4900

g/cm³

Volume

98.39

Å³

Cell a

6.0256

Cell b

6.0256

Cell c

4.7109

α Angle

90.00

β Angle

90.00

γ Angle

144.89

Space Group

Cmcm

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
24.44	3.6428	40.4	(1,-1,1)
25.70	3.4660	10.4	(1,0,0)
31.14	2.8724	46.9	(2,-2,0)
32.06	2.7918	100.0	(1,0,1)
34.00	2.6367	23.5	(2,-1,0)
36.64	2.4525	8.4	(2,-2,1)
38.21	2.3555	32.1	(0,0,2)
39.15	2.3008	59.8	(2,-1,1)
46.62	1.9482	5.3	(1,0,2)
50.08	1.8214	25.3	(2,-2,2)
50.19	1.8177	15.4	(1,1,0)
50.85	1.7958	19.0	(3,-2,1)
51.52	1.7740	9.1	(3,-3,1)
52.06	1.7566	14.7	(2,-1,2)
56.59	1.6265	8.9	(2,0,1)
60.25	1.5360	14.0	(3,-1,0)
61.19	1.5147	3.6	(1,-1,3)
62.04	1.4960	9.8	(4,-3,0)
63.73	1.4603	3.1	(3,-1,1)
64.79	1.4390	13.4	(1,1,2)
64.93	1.4362	3.2	(4,-4,0)
65.23	1.4304	12.6	(1,0,3)
65.46	1.4258	7.7	(4,-3,1)
68.04	1.3779	1.3	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.52012

eV/atom

Energy/atom

-10.23364

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2336

eV/atom

Volume/atom

8.20

Å³

c/a Ratio

0.7818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7559

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

91.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4034

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (1)

aaahdafr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251707

Reference Citation

The crystal structure and related material properties of TbCoH4 were obtained from the Materials Project database (MP-ID: mp-3251707, 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

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Raw CIF Data

# generated using pymatgen
data_TbCoH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02559312
_cell_length_b   6.02559317
_cell_length_c   4.71092102
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.88504489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCoH4
_chemical_formula_sum   'Tb2 Co2 H8'
_cell_volume   98.38717490
_cell_formula_units_Z   2
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  0.86724603  0.13275397  0.75000000  1.0
  Tb  Tb1  1  0.13275397  0.86724603  0.25000000  1.0
  Co  Co2  1  0.59488236  0.40511764  0.75000000  1.0
  Co  Co3  1  0.40511764  0.59488236  0.25000000  1.0
  H  H4  1  0.08881524  0.91118476  0.75000000  1.0
  H  H5  1  0.91118476  0.08881524  0.25000000  1.0
  H  H6  1  0.69249033  0.30750967  0.50366775  1.0
  H  H7  1  0.30750967  0.69249033  0.49633225  1.0
  H  H8  1  0.69249033  0.30750967  0.99633225  1.0
  H  H9  1  0.30750967  0.69249033  0.00366775  1.0
  H  H10  1  0.50000000  0.50000000  0.00000000  1.0
  H  H11  1  0.50000000  0.50000000  0.50000000  1.0

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