TmCoH5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248482 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

TmCoH5

MP-ID

mp-3248482

Elements

Sites

Density

7.5663

g/cm³

Volume

51.12

Å³

Cell a

4.2966

Cell b

3.5810

Cell c

4.2908

α Angle

65.36

β Angle

117.56

γ Angle

114.60

Space Group

Immm

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
24.32	3.6598	27.8	(1,0,0)
24.36	3.6537	27.7	(0,0,1)
27.82	3.2068	100.0	(1,0,-1)
28.54	3.1274	18.8	(0,1,0)
28.56	3.1259	18.8	(1,-1,-1)
32.08	2.7902	69.0	(0,1,1)
32.08	2.7902	69.0	(1,-1,0)
40.53	2.2256	35.6	(1,0,1)
42.93	2.1066	30.9	(1,1,0)
42.95	2.1056	30.9	(2,-1,-1)
42.98	2.1042	30.8	(0,1,-1)
43.00	2.1033	30.7	(1,-1,-2)
47.13	1.9284	5.1	(2,0,-1)
47.20	1.9258	5.1	(1,0,-2)
49.65	1.8361	5.0	(1,1,-1)
49.68	1.8351	4.9	(2,-1,-2)
49.83	1.8299	20.6	(2,0,0)
49.92	1.8269	20.5	(0,0,2)
50.30	1.8141	4.6	(1,1,1)
50.31	1.8137	4.6	(2,-1,0)
50.34	1.8126	4.6	(1,-1,1)
50.35	1.8123	4.6	(0,1,2)
51.01	1.7905	19.6	(1,-2,-1)
57.27	1.6086	3.0	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.43913

eV/atom

Energy/atom

-9.81497

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.8150

eV/atom

Volume/atom

7.30

Å³

c/a Ratio

0.9986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

H · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

95.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3326

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

H-rich Multi-Component

Matrix Element

H · 0.714

Related Tasks

Related computation task IDs (1)

aaahcvlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248482

Reference Citation

The crystal structure and related material properties of TmCoH5 were obtained from the Materials Project database (MP-ID: mp-3248482, 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_TmCoH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29662524
_cell_length_b   3.58102493
_cell_length_c   4.29074693
_cell_angle_alpha   65.36350162
_cell_angle_beta   117.55804807
_cell_angle_gamma   114.59986148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCoH5
_chemical_formula_sum   'Tm1 Co1 H5'
_cell_volume   51.11509920
_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
  Tm  Tm0  1  0.82707410  0.38287566  0.04511857  1.0
  Co  Co1  1  0.32797662  0.88397587  0.54386995  1.0
  H  H2  1  0.24168006  0.04672794  0.13159800  1.0
  H  H3  1  0.41357919  0.72098389  0.95591710  1.0
  H  H4  1  0.32723853  0.38301090  0.54489648  1.0
  H  H5  1  0.73921944  0.04741852  0.62779569  1.0
  H  H6  1  0.91726105  0.72007222  0.46112821  1.0

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