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CsTm(PO3)2

Alexandria ALEX

Alex-ID: agm004945554 · Space group: C2/c (#15)

Basic Information

Formula
CsTm(PO3)2
Alex-ID
agm004945554
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
395.69
ų
Cell a
6.9952
Å
Cell b
6.9952
Å
Cell c
8.6319
Å
α angle
101.21
°
β angle
101.21
°
γ angle
100.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTm(PO3)2
Cs
2.00 · 10.0%
Tm
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3131
eV/atom
Formation energy
-2.7667
eV/atom
Corrected total energy
-147.1271
eV
Raw total energy
-138.6996
eV

Electronic Structure

Indirect band gap
0.7012
eV
Direct band gap
0.7042
eV
DOS at Fermi level
-0.2973
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_1895_spg15

Decomposition

CsTmP2O7 Cs3Tm(PO4)2 Cs3P11 TmPO4

Computed at

2023-01-15 02:32:21.768108

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004945554).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004945554
data_agm004945554
_cell_length_a     6.99519
_cell_length_b     6.99519
_cell_length_c     8.63193
_cell_angle_alpha  101.21028
_cell_angle_beta   101.21028
_cell_angle_gamma  100.47514
_cell_volume       395.69301
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.16048 0.83952 0.25000 1.00000
  Cs2 Cs 0.83952 0.16048 0.75000 1.00000
  Tm1 Tm 0.65237 0.34763 0.25000 1.00000
  Tm2 Tm 0.34763 0.65237 0.75000 1.00000
  P1 P 0.36264 0.16988 0.84648 1.00000
  P2 P 0.83012 0.63736 0.65352 1.00000
  P3 P 0.63736 0.83012 0.15352 1.00000
  P4 P 0.16988 0.36264 0.34648 1.00000
  O1 O 0.97232 0.36833 0.23049 1.00000
  O2 O 0.63167 0.02768 0.26951 1.00000
  O3 O 0.02768 0.63167 0.76951 1.00000
  O4 O 0.36833 0.97232 0.73049 1.00000
  O5 O 0.32892 0.31041 0.25366 1.00000
  O6 O 0.68959 0.67108 0.24634 1.00000
  O7 O 0.67108 0.68959 0.74634 1.00000
  O8 O 0.31041 0.32892 0.75366 1.00000
  O9 O 0.25107 0.55865 0.48164 1.00000
  O10 O 0.44135 0.74893 0.01836 1.00000
  O11 O 0.74893 0.44135 0.51836 1.00000
  O12 O 0.55865 0.25107 0.98164 1.00000
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